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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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/INO-cdfba303/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/INO-cdfba303/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: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, 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: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 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: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (S_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: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (S_DIST_RNA) chem. 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: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 312.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 312.450733 (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: 504.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -328.629254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.629254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568604 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.905 local terms energy: -122.332981 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 13.939 (S_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: -463.819413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.819413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906015 (E_RNA) where: Base-Base interactions energy: -321.688 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.158 local terms energy: -151.059879 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -432.407404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.407404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115836 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.789 local terms energy: -128.626884 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -29.107 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -451.674292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.900091 (E_RNA) where: Base-Base interactions energy: -320.311 where: short stacking energy: -135.561 Base-Backbone interact. energy: 0.728 local terms energy: -134.316926 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -33.871 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -375.774250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.774250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.974052 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -107.174 Base-Backbone interact. energy: -1.329 local terms energy: -143.027660 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -403.629018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.629018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.425754 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -114.745 Base-Backbone interact. energy: 0.535 local terms energy: -122.399663 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -17.717 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -435.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.602404 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.382 local terms energy: -131.399538 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -27.418 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -391.181195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.708325 (E_RNA) where: Base-Base interactions energy: -268.730 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.683 local terms energy: -126.295721 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -23.576 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -328.483942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.483942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.537672 (E_RNA) where: Base-Base interactions energy: -230.246 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.603 local terms energy: -103.687963 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. 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: -338.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728817 (E_RNA) where: Base-Base interactions energy: -230.377 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.456 local terms energy: -113.896539 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 6.725 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -374.981489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.635612 (E_RNA) where: Base-Base interactions energy: -253.142 where: short stacking energy: -111.767 Base-Backbone interact. energy: -2.513 local terms energy: -131.980943 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 12.654 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -496.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902558 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -149.777 Base-Backbone interact. energy: -3.357 local terms energy: -150.794434 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -34.558 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -481.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756223 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.280 local terms energy: -143.477919 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -34.766 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -520.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043264 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.879 local terms energy: -143.036916 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -427.499357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.919075 (E_RNA) where: Base-Base interactions energy: -299.031 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.169 local terms energy: -131.719055 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -448.182890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.361035 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.143 local terms energy: -125.909335 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 3.178 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -435.415596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.415596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503746 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.805 local terms energy: -109.403266 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 1.088 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -442.858700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.636907 (E_RNA) where: Base-Base interactions energy: -325.829 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.450 local terms energy: -117.357567 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -25.046 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -387.568295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.568295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.996913 (E_RNA) where: Base-Base interactions energy: -269.440 where: short stacking energy: -106.110 Base-Backbone interact. energy: 3.460 local terms energy: -123.016507 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -21.147 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -331.444866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.307522 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.188 local terms energy: -109.347544 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -505.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.089930 (E_RNA) where: Base-Base interactions energy: -341.852 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.430 local terms energy: -166.808227 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -384.298205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058640 (E_RNA) where: Base-Base interactions energy: -258.460 where: short stacking energy: -87.636 Base-Backbone interact. energy: -0.829 local terms energy: -133.769295 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -541.770225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431299 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.168 local terms energy: -153.897383 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -39.540 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -522.072464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704621 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.368 local terms energy: -157.585942 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -39.502 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -485.589683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.589683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.665352 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.820 local terms energy: -133.681487 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -411.466444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930320 (E_RNA) where: Base-Base interactions energy: -286.816 where: short stacking energy: -121.350 Base-Backbone interact. energy: 0.927 local terms energy: -128.041458 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -442.327339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.327339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.710212 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.614 local terms energy: -116.428223 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -18.606 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -455.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.587147 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -134.661 Base-Backbone interact. energy: -1.194 local terms energy: -124.090197 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -353.575425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.533719 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.786 local terms energy: -104.304164 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -388.534003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305999 (E_RNA) where: Base-Base interactions energy: -275.882 where: short stacking energy: -102.341 Base-Backbone interact. energy: 1.436 local terms energy: -116.859288 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -506.304153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.304153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012521 (E_RNA) where: Base-Base interactions energy: -353.306 where: short stacking energy: -158.783 Base-Backbone interact. energy: -1.266 local terms energy: -154.441035 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -34.234 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -547.729997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605716 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.347 local terms energy: -154.542036 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -35.715 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -367.642231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.642231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746066 (E_RNA) where: Base-Base interactions energy: -230.429 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.514 local terms energy: -140.803354 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -22.126 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -525.930516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909678 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.918 local terms energy: -146.278728 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.979 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -496.932483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.932483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520555 (E_RNA) where: Base-Base interactions energy: -345.668 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.035 local terms energy: -152.817360 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -428.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488321 (E_RNA) where: Base-Base interactions energy: -314.746 where: short stacking energy: -113.453 Base-Backbone interact. energy: -1.317 local terms energy: -116.425761 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -442.361482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.361482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.330700 (E_RNA) where: Base-Base interactions energy: -311.799 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.999 local terms energy: -131.533426 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. 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: -442.007518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.007518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.677999 (E_RNA) where: Base-Base interactions energy: -309.265 where: short stacking energy: -121.299 Base-Backbone interact. energy: -1.006 local terms energy: -134.406651 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.506 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.479768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781981 (E_RNA) where: Base-Base interactions energy: -267.918 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.855 local terms energy: -119.008218 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -410.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.877414 (E_RNA) where: Base-Base interactions energy: -286.140 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.629 local terms energy: -126.108678 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -27.052 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -565.687946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826170 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -165.875 Base-Backbone interact. energy: -1.908 local terms energy: -160.829116 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -505.450198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.450198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460905 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.947 local terms energy: -153.557213 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -28.148 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -536.875612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644602 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -161.957 Base-Backbone interact. energy: -1.133 local terms energy: -149.003552 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -39.443 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -349.913342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.049416 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -103.654 Base-Backbone interact. energy: -0.886 local terms energy: -131.435277 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -513.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312159 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.128 local terms energy: -142.489987 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 1.533 (S_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: 6 Temperature: 1.150000 Total energy: -463.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.572073 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -138.782 Base-Backbone interact. energy: -1.351 local terms energy: -135.834619 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 4.194 (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: 6 Temperature: 1.200000 Total energy: -463.543033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.543033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126864 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -140.852 Base-Backbone interact. energy: 1.557 local terms energy: -118.426300 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.803 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -484.418220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.418220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.803441 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -132.546 Base-Backbone interact. energy: -1.479 local terms energy: -141.459614 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -428.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639304 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.447 local terms energy: -118.191222 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -370.745824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.888092 (E_RNA) where: Base-Base interactions energy: -251.217 where: short stacking energy: -108.059 Base-Backbone interact. energy: -1.516 local terms energy: -121.154294 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -560.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058884 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -164.678 Base-Backbone interact. energy: -2.870 local terms energy: -156.018187 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -551.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227004 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.780 local terms energy: -162.455639 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -37.077 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -520.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765752 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.796 local terms energy: -148.875027 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -519.994351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.994351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536161 (E_RNA) where: Base-Base interactions energy: -364.897 where: short stacking energy: -160.678 Base-Backbone interact. energy: 0.438 local terms energy: -158.077516 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -37.170 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -322.207767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.207767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.815260 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -81.811 Base-Backbone interact. energy: -2.309 local terms energy: -121.448547 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 10.607 (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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -503.553233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.553233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591264 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.529 local terms energy: -141.468017 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -30.967 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -488.647331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.645986 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -141.137 Base-Backbone interact. energy: 1.528 local terms energy: -147.050636 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -39.643 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -479.722650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110229 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -146.482 Base-Backbone interact. energy: -1.217 local terms energy: -140.895433 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -458.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.113127 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -132.066 Base-Backbone interact. energy: 0.956 local terms energy: -126.161672 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -385.789988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.789988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347610 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.006 local terms energy: -106.850921 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -25.949 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: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -562.568925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331011 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.198 local terms energy: -157.725837 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -39.282 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -560.414643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664152 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.204 local terms energy: -159.041023 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -39.082 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -541.036444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.036444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736729 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -159.649 Base-Backbone interact. energy: -2.082 local terms energy: -153.400407 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.115 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -521.233767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279444 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.501 local terms energy: -147.959014 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -33.885 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -502.596320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530000 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.936 local terms energy: -163.161210 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -296.142825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.142825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.794483 (E_RNA) where: Base-Base interactions energy: -210.554 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.902 local terms energy: -97.338562 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 12.652 (S_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: 8 Temperature: 1.200000 Total energy: -487.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893912 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.487 local terms energy: -141.508654 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -30.468 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -488.396571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.396571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.400631 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -146.978 Base-Backbone interact. energy: -2.047 local terms energy: -131.898324 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -36.378 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -440.357540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.357540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.563628 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.282 local terms energy: -123.826935 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -425.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.683395 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -110.279 Base-Backbone interact. energy: -1.444 local terms energy: -127.169302 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 4.376 (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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -571.296149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352387 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -170.773 Base-Backbone interact. energy: -1.365 local terms energy: -167.785790 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.578 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -548.259160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105978 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -168.495 Base-Backbone interact. energy: -1.598 local terms energy: -162.873914 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 1.847 (S_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: 9 Temperature: 1.000000 Total energy: -542.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662532 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.142 local terms energy: -162.917978 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -43.027 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -503.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453108 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.976 local terms energy: -144.937823 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.374 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -494.195584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645108 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.644 local terms energy: -138.019000 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -33.313 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: 9 Temperature: 1.150000 Total energy: -516.411879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525379 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.382 local terms energy: -144.319315 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -37.844 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: 9 Temperature: 1.200000 Total energy: -317.737646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.737646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.221572 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -75.864 Base-Backbone interact. energy: 0.008 local terms energy: -104.531881 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 9.484 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -481.721927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217404 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -154.203 Base-Backbone interact. energy: -1.226 local terms energy: -123.857060 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -33.509 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -493.675246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894253 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.911 local terms energy: -142.184898 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -405.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.903149 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.619 local terms energy: -109.993351 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -26.336 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -555.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219238 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.457 local terms energy: -160.404965 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.343 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -567.313735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606920 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -169.394 Base-Backbone interact. energy: 0.789 local terms energy: -166.634643 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.923 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -541.298971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464186 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -164.449 Base-Backbone interact. energy: -1.906 local terms energy: -151.561780 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -41.559 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -510.855028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122850 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.918 local terms energy: -151.620086 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -34.423 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -531.140569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.140569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047759 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -156.001 Base-Backbone interact. energy: 0.321 local terms energy: -152.427743 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -39.164 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -486.368221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.087391 (E_RNA) where: Base-Base interactions energy: -347.823 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.079 local terms energy: -141.184677 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -28.645 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -497.266868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569136 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.649 local terms energy: -144.402403 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.251 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -309.705649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.754278 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.156 local terms energy: -94.763547 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 9.049 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -411.947931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.947931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.115367 (E_RNA) where: Base-Base interactions energy: -288.692 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.252 local terms energy: -126.171298 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 3.167 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -445.528180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.528180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.506455 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -134.701 Base-Backbone interact. energy: -1.362 local terms energy: -121.929757 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -559.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477112 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -168.370 Base-Backbone interact. energy: -1.940 local terms energy: -162.855279 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -40.513 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -567.239941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017178 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.078 local terms energy: -163.512973 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -41.310 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -552.519691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893087 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -173.697 Base-Backbone interact. energy: 2.063 local terms energy: -152.876506 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.619 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -522.898432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.898432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228001 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -166.964 Base-Backbone interact. energy: -1.988 local terms energy: -156.192760 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -519.378907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066028 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.726 local terms energy: -154.889745 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -505.376155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.277553 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.442 local terms energy: -142.024599 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -469.571006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515250 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.271 local terms energy: -137.496602 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -453.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.772799 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -143.500 Base-Backbone interact. energy: 0.130 local terms energy: -123.951639 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 3.541 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -318.502358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.502358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378036 (E_RNA) where: Base-Base interactions energy: -228.319 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.336 local terms energy: -99.723626 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -432.522919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.522919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576800 (E_RNA) where: Base-Base interactions energy: -320.440 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.144 local terms energy: -113.992506 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -569.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632631 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -181.111 Base-Backbone interact. energy: -1.701 local terms energy: -166.012705 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -559.813742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.813742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043941 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.262 local terms energy: -172.435754 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.482 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -552.088981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457098 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -154.050 Base-Backbone interact. energy: -1.893 local terms energy: -157.961832 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -40.351 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -520.309611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026262 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -151.395 Base-Backbone interact. energy: -2.322 local terms energy: -156.802498 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.748 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -525.870675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421556 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -155.011 Base-Backbone interact. energy: -1.220 local terms energy: -153.670669 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -41.173 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -494.645258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.345404 (E_RNA) where: Base-Base interactions energy: -361.302 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.596 local terms energy: -134.446986 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -34.202 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -448.747160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.747160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.122335 (E_RNA) where: Base-Base interactions energy: -324.261 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.213 local terms energy: -128.648371 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -465.921634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482522 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -136.997 Base-Backbone interact. energy: -1.066 local terms energy: -131.158677 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -452.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963981 (E_RNA) where: Base-Base interactions energy: -326.294 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.318 local terms energy: -126.352453 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -409.872362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.108363 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.243 local terms energy: -141.090171 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.448 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: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -564.315895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.315895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335461 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -169.214 Base-Backbone interact. energy: 0.862 local terms energy: -168.849908 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -558.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043599 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.747 local terms energy: -160.465337 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -36.861 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -548.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000441 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -162.676 Base-Backbone interact. energy: -1.277 local terms energy: -161.279972 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -39.663 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -534.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059564 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.977 local terms energy: -154.692131 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -533.472617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237655 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -157.533 Base-Backbone interact. energy: 0.411 local terms energy: -149.294230 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -501.946598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.946598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207252 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -141.334 Base-Backbone interact. energy: -1.573 local terms energy: -140.427039 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 2.261 (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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -464.336476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.555388 (E_RNA) where: Base-Base interactions energy: -332.645 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.002 local terms energy: -133.911781 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -31.911 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -467.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737624 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -140.044 Base-Backbone interact. energy: -1.552 local terms energy: -135.272030 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 2.261 (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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -445.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094795 (E_RNA) where: Base-Base interactions energy: -327.561 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.340 local terms energy: -119.192923 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -27.050 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -437.514981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.662613 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -127.934 Base-Backbone interact. energy: -2.521 local terms energy: -107.738215 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -30.586 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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -563.790506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818252 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -169.455 Base-Backbone interact. energy: -2.757 local terms energy: -164.780860 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -37.660 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -558.849192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136836 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -175.326 Base-Backbone interact. energy: -2.091 local terms energy: -164.546035 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -45.412 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -562.112202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011963 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.066 local terms energy: -170.196639 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -40.882 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -530.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784674 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -152.442 Base-Backbone interact. energy: -2.881 local terms energy: -171.210282 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -42.257 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -515.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270261 (E_RNA) where: Base-Base interactions energy: -368.026 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.781 local terms energy: -148.463212 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -35.484 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -516.895431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609224 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.540 local terms energy: -138.752056 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -34.277 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -455.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.425434 (E_RNA) where: Base-Base interactions energy: -320.350 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.359 local terms energy: -137.716392 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.585 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: 14 Temperature: 1.250000 Total energy: -474.421151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.095698 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -143.569 Base-Backbone interact. energy: -2.218 local terms energy: -148.574146 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 6.675 (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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -426.785992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.258792 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -135.538 Base-Backbone interact. energy: -2.948 local terms energy: -116.923654 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -436.172718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.172718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.892349 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.333 local terms energy: -134.104213 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -38.433 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -569.721687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059226 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.791 local terms energy: -163.659627 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -38.751 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -558.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324309 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.355 local terms energy: -157.151743 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -44.271 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -551.473859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.473859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784589 (E_RNA) where: Base-Base interactions energy: -395.893 where: short stacking energy: -164.589 Base-Backbone interact. energy: -1.324 local terms energy: -156.567326 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -529.716770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.716770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111316 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.463 local terms energy: -148.241200 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.546 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -507.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947945 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -148.420 Base-Backbone interact. energy: 0.284 local terms energy: -154.523359 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -34.673 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -518.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610461 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.799 local terms energy: -150.552351 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -470.130899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.130899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633438 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -133.240 Base-Backbone interact. energy: -1.099 local terms energy: -138.368369 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -34.110 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -467.128463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.128463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.045413 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.281 local terms energy: -138.866665 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.695 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -448.634117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.668021 (E_RNA) where: Base-Base interactions energy: -313.418 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.258 local terms energy: -137.991383 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -33.328 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: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -448.713426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.713426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512308 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -136.053 Base-Backbone interact. energy: -2.529 local terms energy: -113.136751 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -576.173913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419289 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -160.939 Base-Backbone interact. energy: -1.280 local terms energy: -165.632456 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -38.760 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -573.747467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039912 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -164.478 Base-Backbone interact. energy: -1.353 local terms energy: -164.591187 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -40.737 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -546.240245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514753 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -162.268 Base-Backbone interact. energy: -1.527 local terms energy: -159.145628 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -45.676 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -548.832275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226474 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.301 local terms energy: -158.030024 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -528.927177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558645 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.794 local terms energy: -153.653751 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -42.419 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -489.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476372 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -146.046 Base-Backbone interact. energy: -1.404 local terms energy: -137.812136 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -491.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845802 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.296 local terms energy: -127.800489 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -34.775 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -463.214936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787630 (E_RNA) where: Base-Base interactions energy: -330.688 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.811 local terms energy: -133.288241 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -31.651 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.526026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.526026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.566189 (E_RNA) where: Base-Base interactions energy: -314.987 where: short stacking energy: -117.381 Base-Backbone interact. energy: -2.217 local terms energy: -124.362407 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -30.970 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -397.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.123975 (E_RNA) where: Base-Base interactions energy: -282.817 where: short stacking energy: -120.923 Base-Backbone interact. energy: -1.147 local terms energy: -116.160656 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -31.443 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -568.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785670 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.150 local terms energy: -163.669732 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -566.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816369 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -161.403 Base-Backbone interact. energy: -2.741 local terms energy: -161.439826 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -39.372 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -535.513304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.513304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.898751 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -165.332 Base-Backbone interact. energy: -2.152 local terms energy: -160.505656 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -529.456572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550313 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -155.763 Base-Backbone interact. energy: -1.320 local terms energy: -148.334685 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.006 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -528.502103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491053 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -163.512 Base-Backbone interact. energy: -1.914 local terms energy: -144.292009 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -519.408145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576993 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -155.380 Base-Backbone interact. energy: 0.715 local terms energy: -157.839670 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -38.943 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -486.239738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.239738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.976307 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.518 local terms energy: -133.490271 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -28.446 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -452.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.906192 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -121.442 Base-Backbone interact. energy: -1.415 local terms energy: -128.719527 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -450.092729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.640216 (E_RNA) where: Base-Base interactions energy: -316.805 where: short stacking energy: -127.308 Base-Backbone interact. energy: -2.300 local terms energy: -135.534903 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -28.998 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -436.339488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.105737 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -121.814 Base-Backbone interact. energy: 2.720 local terms energy: -128.348796 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -583.616631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852095 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -168.223 Base-Backbone interact. energy: -2.291 local terms energy: -165.411073 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -38.584 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -562.790574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054108 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -165.418 Base-Backbone interact. energy: -1.080 local terms energy: -160.336426 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -40.888 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -544.890318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.890318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.441390 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.780 local terms energy: -162.859654 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -43.300 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -529.655171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618511 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.711 local terms energy: -161.511523 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.426 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -520.752810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.752810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941032 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.883 local terms energy: -156.877393 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -39.764 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -510.075015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.201693 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.214 local terms energy: -136.337486 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -37.258 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -516.460964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960904 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.295 local terms energy: -144.467039 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -34.607 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -460.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.866825 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.375 local terms energy: -131.174807 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.495 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -433.993314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.993314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.339375 (E_RNA) where: Base-Base interactions energy: -294.903 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.141 local terms energy: -144.296095 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -406.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.454661 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.523 local terms energy: -119.203403 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -25.145 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: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -567.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884292 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.555 local terms energy: -162.639298 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 1.621 (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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -560.540548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357661 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -158.963 Base-Backbone interact. energy: 0.574 local terms energy: -175.034204 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 1.817 (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: 19 Temperature: 1.000000 Total energy: -561.210127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964885 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -170.051 Base-Backbone interact. energy: 1.500 local terms energy: -162.254019 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -40.677 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -534.479868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.479868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409891 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -165.921 Base-Backbone interact. energy: -2.175 local terms energy: -143.521733 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -40.416 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -511.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.856827 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.414 local terms energy: -145.417815 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -40.463 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -524.808652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949495 (E_RNA) where: Base-Base interactions energy: -362.782 where: short stacking energy: -149.724 Base-Backbone interact. energy: 0.009 local terms energy: -164.175648 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -40.394 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -487.809264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.809264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693271 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.142 local terms energy: -145.859814 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -34.927 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -467.473374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.526503 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.915 local terms energy: -141.924168 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.838 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -443.107382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.188080 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -124.963 Base-Backbone interact. energy: -2.063 local terms energy: -125.984494 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 5.081 (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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -414.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.958066 (E_RNA) where: Base-Base interactions energy: -299.953 where: short stacking energy: -135.430 Base-Backbone interact. energy: 0.764 local terms energy: -115.769573 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -558.125776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787736 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.178 local terms energy: -163.249288 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -39.867 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -569.102299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111871 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.941 local terms energy: -160.423929 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.743 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -561.912885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705694 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -164.801 Base-Backbone interact. energy: -1.693 local terms energy: -168.202748 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.615 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -532.336358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218926 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.007 local terms energy: -149.908532 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -44.537 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -524.550439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353714 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -154.178 Base-Backbone interact. energy: -1.080 local terms energy: -162.300878 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -42.998 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -503.663714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.663714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158792 (E_RNA) where: Base-Base interactions energy: -363.164 where: short stacking energy: -169.296 Base-Backbone interact. energy: -2.101 local terms energy: -139.893449 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -40.576 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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -501.811806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.811806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597297 (E_RNA) where: Base-Base interactions energy: -350.218 where: short stacking energy: -150.007 Base-Backbone interact. energy: -2.805 local terms energy: -149.575095 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -494.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.431371 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.388 local terms energy: -144.744088 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -40.210 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -415.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186150 (E_RNA) where: Base-Base interactions energy: -305.547 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.213 local terms energy: -110.425878 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -452.277853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.277853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.446149 (E_RNA) where: Base-Base interactions energy: -315.920 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.369 local terms energy: -138.157259 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -568.100943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003948 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.410 local terms energy: -161.042341 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.903 (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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -568.023217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688766 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -169.725 Base-Backbone interact. energy: -1.636 local terms energy: -171.401091 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -532.113717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456308 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.394 local terms energy: -149.237601 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429973 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -172.063 Base-Backbone interact. energy: 0.410 local terms energy: -155.274194 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -41.078 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: 21 Temperature: 1.100000 Total energy: -521.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160606 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -163.045 Base-Backbone interact. energy: 0.417 local terms energy: -160.004234 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -43.680 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633588 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.426 local terms energy: -145.355003 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -36.787 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -473.874812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.874812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.303068 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -143.607 Base-Backbone interact. energy: -1.072 local terms energy: -129.162865 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.976 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -485.823780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921478 (E_RNA) where: Base-Base interactions energy: -346.741 where: short stacking energy: -148.219 Base-Backbone interact. energy: -2.461 local terms energy: -138.718667 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -41.253 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: 21 Temperature: 1.300000 Total energy: -480.753833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.119651 (E_RNA) where: Base-Base interactions energy: -345.929 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.232 local terms energy: -134.959362 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -426.509922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.509922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.396752 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -134.393 Base-Backbone interact. energy: 1.761 local terms energy: -131.267988 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -580.573471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944988 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -177.140 Base-Backbone interact. energy: -0.822 local terms energy: -164.819223 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -562.108016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850241 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.078 local terms energy: -163.178276 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -38.156 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -551.136464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366982 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.153 local terms energy: -158.314565 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -36.458 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -531.015575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047889 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.290 local terms energy: -154.025645 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -39.194 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -502.904559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702465 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -142.407 Base-Backbone interact. energy: -1.550 local terms energy: -141.350721 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -34.933 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -478.104479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.104479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483804 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -146.568 Base-Backbone interact. energy: -1.291 local terms energy: -127.811357 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -28.355 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -503.133928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893262 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -141.561 Base-Backbone interact. energy: 0.004 local terms energy: -146.901087 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.284 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -466.873360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.873360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771850 (E_RNA) where: Base-Base interactions energy: -337.613 where: short stacking energy: -138.643 Base-Backbone interact. energy: -1.970 local terms energy: -129.189275 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -36.534 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -440.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279055 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.636 local terms energy: -129.738224 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -449.021022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.234552 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.284 local terms energy: -123.524061 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -32.854 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -579.075340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749966 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -176.625 Base-Backbone interact. energy: -2.587 local terms energy: -173.380853 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.810 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -541.138632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.138632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.201085 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.318 local terms energy: -158.670197 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -42.840 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -550.433771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059224 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.661 local terms energy: -161.323337 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.607 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -535.971691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.789532 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -164.873 Base-Backbone interact. energy: -1.703 local terms energy: -152.164582 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.873 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.594171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717841 (E_RNA) where: Base-Base interactions energy: -351.216 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.889 local terms energy: -147.613468 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -32.869 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -511.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229740 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.454 local terms energy: -139.430716 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -35.606 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -480.781934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.570595 (E_RNA) where: Base-Base interactions energy: -345.664 where: short stacking energy: -128.349 Base-Backbone interact. energy: -1.220 local terms energy: -136.686005 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -37.471 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -484.786728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.786728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.062128 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.620 local terms energy: -141.870507 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.063 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -472.299921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.299921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.852772 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -127.869 Base-Backbone interact. energy: -1.354 local terms energy: -130.194754 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.404 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: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -415.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164830 (E_RNA) where: Base-Base interactions energy: -311.944 where: short stacking energy: -122.647 Base-Backbone interact. energy: -1.493 local terms energy: -102.727505 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -592.790926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126655 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -173.003 Base-Backbone interact. energy: -1.123 local terms energy: -157.531814 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.336 (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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -563.070629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530659 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -169.532 Base-Backbone interact. energy: -2.248 local terms energy: -156.507934 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -44.479 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -533.672543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.672543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033727 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -167.208 Base-Backbone interact. energy: -1.649 local terms energy: -153.119380 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.361 (S_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: 24 Temperature: 1.050000 Total energy: -536.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426575 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -155.519 Base-Backbone interact. energy: -2.665 local terms energy: -154.501262 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -41.766 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -531.535782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615428 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.196 local terms energy: -155.508316 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -501.943692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.531972 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.857 local terms energy: -141.985616 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -501.356864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381066 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.505 local terms energy: -151.341430 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -39.629 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -470.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019857 (E_RNA) where: Base-Base interactions energy: -339.543 where: short stacking energy: -140.240 Base-Backbone interact. energy: -1.644 local terms energy: -130.833786 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -34.411 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.237727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.822548 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.587 local terms energy: -115.246799 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -27.709 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -433.252495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.252495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.601745 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.132 local terms energy: -127.133083 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -26.823 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -566.962376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443838 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -170.032 Base-Backbone interact. energy: -2.494 local terms energy: -164.659190 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.789 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -541.445037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272473 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.252 local terms energy: -163.411562 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.778 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -548.059619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131086 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -181.876 Base-Backbone interact. energy: -0.631 local terms energy: -154.616858 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -42.525 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -540.646588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413325 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -169.034 Base-Backbone interact. energy: 1.109 local terms energy: -155.052631 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -42.412 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.917995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355759 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -162.747 Base-Backbone interact. energy: -1.075 local terms energy: -144.783865 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.858 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -490.021144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.726943 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.188 local terms energy: -138.918619 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.113 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -503.744491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.744491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475894 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.714 local terms energy: -139.417194 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -487.455604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.194882 (E_RNA) where: Base-Base interactions energy: -327.111 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.618 local terms energy: -161.465748 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.739 (S_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: 25 Temperature: 1.300000 Total energy: -454.728069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.728069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.105465 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.134 local terms energy: -131.395890 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -35.499 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -434.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.715029 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.577 local terms energy: -132.562674 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -555.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680298 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -160.064 Base-Backbone interact. energy: -1.594 local terms energy: -155.984752 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.813 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -547.111290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.167299 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -165.005 Base-Backbone interact. energy: 0.120 local terms energy: -164.433864 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -42.715 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -542.280061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.280061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257985 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.461 local terms energy: -148.369270 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 2.978 (S_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: 26 Temperature: 1.050000 Total energy: -524.207189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.207189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832260 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -148.407 Base-Backbone interact. energy: -1.208 local terms energy: -143.822775 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -31.120 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -526.932214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.932214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336466 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.664 local terms energy: -158.406916 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -40.461 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.970030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230036 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -149.992 Base-Backbone interact. energy: -2.233 local terms energy: -143.963954 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -35.887 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -512.411347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.411347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564808 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.495 local terms energy: -153.174023 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -37.491 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -491.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034083 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -150.590 Base-Backbone interact. energy: -1.190 local terms energy: -144.365496 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -462.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736860 (E_RNA) where: Base-Base interactions energy: -330.747 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.619 local terms energy: -132.371541 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -31.835 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.449333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.449333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802030 (E_RNA) where: Base-Base interactions energy: -302.271 where: short stacking energy: -117.829 Base-Backbone interact. energy: -1.819 local terms energy: -122.711896 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 1.353 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -562.440593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477113 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -169.534 Base-Backbone interact. energy: -2.959 local terms energy: -159.035453 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 2.037 (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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -566.166860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959307 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.496 local terms energy: -166.378863 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.457 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -548.814635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392950 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -155.677 Base-Backbone interact. energy: -1.352 local terms energy: -160.055856 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.329 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: 27 Temperature: 1.050000 Total energy: -542.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401753 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.443 local terms energy: -150.969580 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -38.437 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -517.180533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.180533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.823190 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.247 local terms energy: -156.316956 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.081 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -532.680982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357277 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.686 local terms energy: -157.387450 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -495.895490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948950 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -148.568 Base-Backbone interact. energy: -2.359 local terms energy: -152.862503 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.834 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -465.604610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570325 (E_RNA) where: Base-Base interactions energy: -331.489 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.682 local terms energy: -134.399184 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -468.604073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.604073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814276 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -134.877 Base-Backbone interact. energy: -1.358 local terms energy: -141.991809 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -34.781 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -416.421025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.465634 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.184 local terms energy: -111.351134 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -563.336355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980314 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -164.130 Base-Backbone interact. energy: -1.464 local terms energy: -160.578147 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -40.221 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -558.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932573 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.543 local terms energy: -154.014947 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -40.951 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -547.903679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037860 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -158.609 Base-Backbone interact. energy: -2.129 local terms energy: -159.933986 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -40.936 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -546.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507228 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -161.526 Base-Backbone interact. energy: -1.242 local terms energy: -143.503462 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -40.094 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -513.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477795 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.108 local terms energy: -150.370365 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -518.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739052 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.461 local terms energy: -143.965593 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -38.620 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -474.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.792388 (E_RNA) where: Base-Base interactions energy: -341.128 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.200 local terms energy: -134.463991 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -478.803499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.803499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442329 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -141.395 Base-Backbone interact. energy: 0.573 local terms energy: -135.352823 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -437.083652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.083652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.901993 (E_RNA) where: Base-Base interactions energy: -309.387 where: short stacking energy: -132.746 Base-Backbone interact. energy: 0.095 local terms energy: -131.610072 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 3.818 (S_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: 28 Temperature: 1.350000 Total energy: -435.482006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.482006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.720077 (E_RNA) where: Base-Base interactions energy: -301.035 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.638 local terms energy: -135.046715 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -560.650024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065090 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.808 local terms energy: -175.750419 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -41.889 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -554.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802916 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -164.505 Base-Backbone interact. energy: -1.651 local terms energy: -155.667414 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -42.877 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -556.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986227 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.256 local terms energy: -161.615477 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -43.186 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -516.989738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588523 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.589 local terms energy: -147.568615 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -38.198 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: 29 Temperature: 1.100000 Total energy: -531.243694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267085 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -154.138 Base-Backbone interact. energy: -1.115 local terms energy: -148.640232 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.742 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -512.058900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150445 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -153.755 Base-Backbone interact. energy: -1.302 local terms energy: -143.569156 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -497.921866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252908 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -147.915 Base-Backbone interact. energy: -1.232 local terms energy: -137.639888 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -35.583 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -503.473871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124928 (E_RNA) where: Base-Base interactions energy: -356.680 where: short stacking energy: -140.049 Base-Backbone interact. energy: 1.384 local terms energy: -149.828314 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.267 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -436.859359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.225193 (E_RNA) where: Base-Base interactions energy: -326.112 where: short stacking energy: -130.993 Base-Backbone interact. energy: 2.013 local terms energy: -115.125928 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -27.058 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -425.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.908981 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.212 local terms energy: -128.964990 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -570.050365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562274 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.863 local terms energy: -166.387934 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -549.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742380 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.391 local terms energy: -158.073029 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -36.077 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.079103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996848 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -175.244 Base-Backbone interact. energy: -2.274 local terms energy: -160.628265 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -44.645 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -537.752599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830891 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.657 local terms energy: -160.504217 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -527.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113657 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -161.207 Base-Backbone interact. energy: 0.914 local terms energy: -145.069749 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -504.704793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029476 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -158.263 Base-Backbone interact. energy: 1.020 local terms energy: -145.513342 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -41.790 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -495.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.267666 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.826 local terms energy: -136.977476 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -43.781 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -468.687201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.183054 (E_RNA) where: Base-Base interactions energy: -338.949 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.470 local terms energy: -130.764027 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -30.498 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -463.389336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.389336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.709058 (E_RNA) where: Base-Base interactions energy: -332.346 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.865 local terms energy: -133.498250 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.303 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -408.391629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.652654 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -116.172 Base-Backbone interact. energy: -1.174 local terms energy: -116.311363 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -552.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760190 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -164.094 Base-Backbone interact. energy: -1.537 local terms energy: -159.108247 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -39.176 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -559.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825187 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.128 local terms energy: -156.632203 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -41.682 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -546.954785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946591 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -159.287 Base-Backbone interact. energy: 3.275 local terms energy: -170.047111 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -38.695 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -521.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053851 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.573 local terms energy: -147.677468 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -29.560 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -538.197962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.197962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696559 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.516 local terms energy: -157.133358 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -39.328 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -514.555709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.498276 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -150.297 Base-Backbone interact. energy: -1.246 local terms energy: -141.783747 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -39.500 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.852369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567292 (E_RNA) where: Base-Base interactions energy: -355.915 where: short stacking energy: -147.457 Base-Backbone interact. energy: -1.342 local terms energy: -144.311005 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -38.345 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -477.571625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.571625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.532037 (E_RNA) where: Base-Base interactions energy: -338.541 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.467 local terms energy: -139.524122 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -32.770 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -418.614266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.614266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.528037 (E_RNA) where: Base-Base interactions energy: -294.377 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.700 local terms energy: -124.451272 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -397.023137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216569 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.633 local terms energy: -110.269154 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -569.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159343 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.489 local terms energy: -174.254728 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -548.314308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975541 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.151 local terms energy: -159.868289 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -540.294682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673275 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.809 local terms energy: -151.496669 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -37.445 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498145 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.293 local terms energy: -148.060354 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -37.321 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -531.604512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966249 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -163.921 Base-Backbone interact. energy: -1.038 local terms energy: -155.906757 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -43.638 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -513.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665451 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -143.958 Base-Backbone interact. energy: -2.236 local terms energy: -143.119023 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 2.751 (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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.735518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761652 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.657 local terms energy: -136.431542 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -30.229 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -476.286132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.286132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.928155 (E_RNA) where: Base-Base interactions energy: -329.396 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.328 local terms energy: -147.204581 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -38.729 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -449.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.997307 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -129.135 Base-Backbone interact. energy: 0.182 local terms energy: -119.092937 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 2.614 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -407.632141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.632141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.050079 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -129.635 Base-Backbone interact. energy: -1.164 local terms energy: -129.487052 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 7.418 (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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.934455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921782 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -171.848 Base-Backbone interact. energy: -2.122 local terms energy: -161.784957 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -41.179 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -551.252783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102920 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -155.772 Base-Backbone interact. energy: 2.486 local terms energy: -160.594580 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.574 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -544.851815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608809 (E_RNA) where: Base-Base interactions energy: -394.793 where: short stacking energy: -179.845 Base-Backbone interact. energy: -1.628 local terms energy: -150.187566 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -42.605 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -532.067311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.067311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.039259 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -150.557 Base-Backbone interact. energy: -1.385 local terms energy: -145.122936 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -33.065 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -492.376340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.376340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573643 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -153.744 Base-Backbone interact. energy: 0.124 local terms energy: -131.580766 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.550 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -501.274951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.274951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421382 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.303 local terms energy: -146.608241 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -39.193 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -462.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309154 (E_RNA) where: Base-Base interactions energy: -331.828 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.579 local terms energy: -132.901916 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -37.286 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -463.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831741 (E_RNA) where: Base-Base interactions energy: -324.257 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.309 local terms energy: -140.265502 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -34.031 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -417.695611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.695611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.998203 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.159 local terms energy: -109.486411 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -393.022236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.022236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.361992 (E_RNA) where: Base-Base interactions energy: -262.663 where: short stacking energy: -115.214 Base-Backbone interact. energy: -1.416 local terms energy: -130.282594 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -26.617 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -570.997641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998654 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.344 local terms energy: -153.086645 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.454 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: 34 Temperature: 0.950000 Total energy: -560.850543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545924 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -173.322 Base-Backbone interact. energy: 2.653 local terms energy: -167.431919 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -43.245 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -539.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274218 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -147.115 Base-Backbone interact. energy: -1.471 local terms energy: -151.785146 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -33.162 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -534.125275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141746 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.257 local terms energy: -154.518071 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.940 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -527.229564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724172 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -152.643 Base-Backbone interact. energy: -2.916 local terms energy: -153.959244 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -35.646 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -508.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704438 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.904 local terms energy: -154.922333 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.630 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -501.604292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332092 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.959 local terms energy: -145.312111 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -456.203678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.203678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775714 (E_RNA) where: Base-Base interactions energy: -318.193 where: short stacking energy: -145.193 Base-Backbone interact. energy: 1.017 local terms energy: -143.599803 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -422.822371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.143207 (E_RNA) where: Base-Base interactions energy: -305.502 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.272 local terms energy: -121.368584 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -437.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711542 (E_RNA) where: Base-Base interactions energy: -330.117 where: short stacking energy: -115.174 Base-Backbone interact. energy: -2.246 local terms energy: -106.348437 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -26.298 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -571.201557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309759 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.578 local terms energy: -166.614399 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -40.410 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -553.621028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.866486 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -150.391 Base-Backbone interact. energy: -1.508 local terms energy: -164.346514 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.091 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -548.307978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315412 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.402 local terms energy: -167.420615 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -40.731 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -508.294401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.294401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875665 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -168.560 Base-Backbone interact. energy: 1.125 local terms energy: -139.548821 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.184565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581979 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -163.919 Base-Backbone interact. energy: -1.631 local terms energy: -143.344504 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.768 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -528.470153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928387 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.649 local terms energy: -149.511899 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.015 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -505.309172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.768703 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.820 local terms energy: -142.319518 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.320 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -431.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.456272 (E_RNA) where: Base-Base interactions energy: -292.164 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.062 local terms energy: -142.230714 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -29.382 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -449.866219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.866219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.578179 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.615 local terms energy: -119.360105 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -35.410 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -406.893729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.893729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.699781 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -125.624 Base-Backbone interact. energy: -1.262 local terms energy: -130.972691 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -571.126144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825161 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -161.831 Base-Backbone interact. energy: -1.339 local terms energy: -163.307499 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -561.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254305 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.179 local terms energy: -167.060047 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -543.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726127 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.725 local terms energy: -151.580321 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -38.857 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -511.006146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.382507 (E_RNA) where: Base-Base interactions energy: -352.364 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.414 local terms energy: -159.604854 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -42.778 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -541.698218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955931 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.756 local terms energy: -142.145911 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.453 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -525.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320351 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -155.916 Base-Backbone interact. energy: -1.445 local terms energy: -158.544770 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -503.498501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302500 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.283 local terms energy: -152.537492 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -447.810640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.810640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745754 (E_RNA) where: Base-Base interactions energy: -310.861 where: short stacking energy: -135.935 Base-Backbone interact. energy: -2.678 local terms energy: -136.206645 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -440.177422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.041837 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -122.216 Base-Backbone interact. energy: 1.554 local terms energy: -116.221470 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -24.038 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -442.221669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.221669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.477756 (E_RNA) where: Base-Base interactions energy: -308.903 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.547 local terms energy: -133.027958 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -561.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204201 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -157.775 Base-Backbone interact. energy: -2.759 local terms energy: -152.376019 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -559.898665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545865 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.013 local terms energy: -165.221054 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -38.717 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -556.028366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766622 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -150.534 Base-Backbone interact. energy: 4.993 local terms energy: -167.762633 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -44.219 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -561.516528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237831 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -156.516 Base-Backbone interact. energy: -1.896 local terms energy: -171.000732 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -43.427 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -505.584390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.960902 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.811 local terms energy: -146.102137 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -33.215 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -524.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614860 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -163.650 Base-Backbone interact. energy: -1.618 local terms energy: -148.952063 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -495.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008061 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.314 local terms energy: -144.090753 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.940323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.940323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.932251 (E_RNA) where: Base-Base interactions energy: -349.921 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.000 local terms energy: -131.011149 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -33.838 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -455.873427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.873427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.510768 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.343 local terms energy: -127.062524 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -27.353 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -427.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.157404 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -129.663 Base-Backbone interact. energy: 0.002 local terms energy: -115.177213 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 5.140 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -561.407489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029454 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -155.274 Base-Backbone interact. energy: 1.266 local terms energy: -155.778225 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -542.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026625 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -153.213 Base-Backbone interact. energy: 1.110 local terms energy: -160.828229 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -37.503 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -556.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396470 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -160.498 Base-Backbone interact. energy: -1.314 local terms energy: -158.917393 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -38.620 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -555.373703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183966 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -166.866 Base-Backbone interact. energy: 0.519 local terms energy: -165.293750 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -45.881 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -526.603494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.603494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.640672 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -164.563 Base-Backbone interact. energy: -1.677 local terms energy: -142.219073 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -500.551726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.625158 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.734 local terms energy: -143.746997 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -38.866 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -491.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960157 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.106 local terms energy: -146.826616 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -34.121 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -487.977902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178607 (E_RNA) where: Base-Base interactions energy: -353.756 where: short stacking energy: -152.424 Base-Backbone interact. energy: 3.263 local terms energy: -138.685345 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -38.328 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -464.796085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.360798 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -137.864 Base-Backbone interact. energy: 1.820 local terms energy: -125.886399 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -31.918 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -426.801520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.622869 (E_RNA) where: Base-Base interactions energy: -312.236 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.900 local terms energy: -115.486761 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -34.443 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -563.334837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855984 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -164.285 Base-Backbone interact. energy: -1.477 local terms energy: -162.802378 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -36.479 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -572.381641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888317 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -164.630 Base-Backbone interact. energy: -2.265 local terms energy: -168.007705 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -44.611 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -542.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691671 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.075 local terms energy: -157.003089 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.226 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -551.059210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925339 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.548 local terms energy: -161.857726 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -43.088 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -520.898347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272045 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -159.203 Base-Backbone interact. energy: -3.893 local terms energy: -141.491889 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 4.374 (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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -504.301634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.083058 (E_RNA) where: Base-Base interactions energy: -354.758 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.906 local terms energy: -150.419212 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -36.668 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -476.084275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.084275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.446997 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.606 local terms energy: -147.806944 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -488.905775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.905775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.341797 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.056 local terms energy: -128.356352 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -24.956 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -471.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031689 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.128 local terms energy: -133.941528 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -26.435 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -444.196152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.196152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.703353 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -129.175 Base-Backbone interact. energy: -2.033 local terms energy: -123.571599 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -31.951 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -573.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471827 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -162.071 Base-Backbone interact. energy: -2.158 local terms energy: -173.207886 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 2.582 (S_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: 40 Temperature: 0.950000 Total energy: -550.597976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341087 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.181 local terms energy: -159.978233 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.246 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -569.182043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840458 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.742 local terms energy: -160.436579 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -43.832 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -531.737424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.671078 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -156.200 Base-Backbone interact. energy: -1.291 local terms energy: -156.302702 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -36.824 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -528.566759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.566759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253136 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -153.686 Base-Backbone interact. energy: -1.357 local terms energy: -147.853783 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -503.889130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902200 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -147.544 Base-Backbone interact. energy: -1.159 local terms energy: -156.285783 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.824 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -494.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436918 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.010 local terms energy: -140.220628 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -41.047 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -491.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.270347 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -137.853 Base-Backbone interact. energy: 0.571 local terms energy: -138.107648 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -471.325130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.325130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.726158 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -137.331 Base-Backbone interact. energy: 1.288 local terms energy: -127.229590 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -31.680 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.351546 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -130.658 Base-Backbone interact. energy: 2.362 local terms energy: -119.049536 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -31.539 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -570.129648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963977 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -161.440 Base-Backbone interact. energy: -3.396 local terms energy: -168.498466 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -42.084 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -569.486844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.486844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618776 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -171.965 Base-Backbone interact. energy: -2.112 local terms energy: -158.948742 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 2.132 (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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -534.127968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.127968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008428 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.366 local terms energy: -151.230982 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -28.701 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -526.899977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158074 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -154.424 Base-Backbone interact. energy: -1.579 local terms energy: -151.768221 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -41.962 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -494.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.406392 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.540 local terms energy: -133.212236 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.106 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -500.036507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.036507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.754346 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.299 local terms energy: -141.575556 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -38.957 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -506.006595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439988 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.631 local terms energy: -149.872275 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -482.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513339 (E_RNA) where: Base-Base interactions energy: -359.703 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.720 local terms energy: -125.530537 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -31.353 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -463.042969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.042969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269843 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -150.678 Base-Backbone interact. energy: -1.582 local terms energy: -141.510066 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.468726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.468726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.894881 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -126.926 Base-Backbone interact. energy: -1.939 local terms energy: -132.255809 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -585.552035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138237 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.208 local terms energy: -165.367359 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -42.642 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -572.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023136 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -165.388 Base-Backbone interact. energy: -1.834 local terms energy: -174.739719 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -41.820 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -525.036712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.019606 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -143.645 Base-Backbone interact. energy: -4.120 local terms energy: -144.904203 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -545.231206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198707 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.481 local terms energy: -155.878633 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -42.953 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -525.354300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.590371 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.739 local terms energy: -155.666428 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -40.459 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -499.821011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.581922 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -154.053 Base-Backbone interact. energy: -1.113 local terms energy: -151.905639 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.553 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -506.340747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001087 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -152.763 Base-Backbone interact. energy: 2.262 local terms energy: -158.034713 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -42.638 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -470.744029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.744029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765257 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.344 local terms energy: -125.943104 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -39.851 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -440.727756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.727756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599150 (E_RNA) where: Base-Base interactions energy: -320.671 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.420 local terms energy: -120.508294 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.609 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -395.336759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.336759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.087079 (E_RNA) where: Base-Base interactions energy: -282.623 where: short stacking energy: -111.191 Base-Backbone interact. energy: -1.569 local terms energy: -112.895412 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -583.210561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031425 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -176.798 Base-Backbone interact. energy: -1.382 local terms energy: -169.606962 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.063 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -548.665054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483443 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.567 local terms energy: -155.966954 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.577 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -544.860012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.860012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499870 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -158.356 Base-Backbone interact. energy: -2.315 local terms energy: -154.888725 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -542.276021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.376054 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -165.098 Base-Backbone interact. energy: -2.590 local terms energy: -150.012171 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -40.661 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.426140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.391495 (E_RNA) where: Base-Base interactions energy: -361.633 where: short stacking energy: -153.751 Base-Backbone interact. energy: -2.622 local terms energy: -157.135877 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -502.051610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.051610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554970 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.364 local terms energy: -144.320766 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -36.071 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -491.209645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539544 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -154.084 Base-Backbone interact. energy: -1.492 local terms energy: -129.789118 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -37.635 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -476.421702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.472266 (E_RNA) where: Base-Base interactions energy: -350.129 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.804 local terms energy: -126.539508 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -22.457 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -449.896358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.202661 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -125.403 Base-Backbone interact. energy: -2.090 local terms energy: -136.625782 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -29.585 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -450.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.762558 (E_RNA) where: Base-Base interactions energy: -318.859 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.206 local terms energy: -134.697530 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -37.769 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -572.770662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859857 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.758 local terms energy: -168.726015 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -43.599 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -571.271026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879370 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.930 local terms energy: -159.766063 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -43.077 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -556.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312323 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -168.178 Base-Backbone interact. energy: -1.012 local terms energy: -167.798313 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -36.602 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -521.079761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.079761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976539 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.097 local terms energy: -155.405223 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -30.419 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -523.445268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.086362 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -159.238 Base-Backbone interact. energy: -1.826 local terms energy: -149.631299 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -38.314 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -504.122043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532929 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -151.540 Base-Backbone interact. energy: -1.153 local terms energy: -141.142935 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.783 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -493.815307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214785 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -143.152 Base-Backbone interact. energy: -2.012 local terms energy: -146.900704 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -41.396 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -456.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496671 (E_RNA) where: Base-Base interactions energy: -328.012 where: short stacking energy: -120.522 Base-Backbone interact. energy: -2.964 local terms energy: -126.521023 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -25.684 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -450.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.706013 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -139.606 Base-Backbone interact. energy: -1.325 local terms energy: -127.177135 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -31.249 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -455.463513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462104 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.084 local terms energy: -111.879287 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -40.080 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -573.160792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108664 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -174.012 Base-Backbone interact. energy: -1.312 local terms energy: -155.643071 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.589 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -576.303408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486630 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.382 local terms energy: -164.666910 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.432 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -550.008562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253445 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.872 local terms energy: -166.505713 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -38.663 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: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870751 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.685 local terms energy: -157.375296 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.910 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -491.593076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034603 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -126.860 Base-Backbone interact. energy: 0.163 local terms energy: -150.316500 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -24.338 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -511.376015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.376015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265138 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -149.645 Base-Backbone interact. energy: 0.725 local terms energy: -138.513074 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -36.844 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -489.236620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.236620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.866631 (E_RNA) where: Base-Base interactions energy: -345.554 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.909 local terms energy: -146.404349 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -34.554 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -487.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910080 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.807 local terms energy: -136.486641 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.754 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -459.444730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.699621 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -138.762 Base-Backbone interact. energy: -2.204 local terms energy: -118.207721 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -31.432 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -453.572774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.572774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368770 (E_RNA) where: Base-Base interactions energy: -319.570 where: short stacking energy: -132.233 Base-Backbone interact. energy: -1.112 local terms energy: -135.686966 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -576.882631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575388 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -166.870 Base-Backbone interact. energy: -1.762 local terms energy: -164.807777 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -38.113 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -559.657836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792823 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -168.884 Base-Backbone interact. energy: -1.115 local terms energy: -161.522401 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -42.411 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -546.787322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257107 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.457 local terms energy: -161.598988 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -40.498 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -543.576763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250186 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.775 local terms energy: -144.538166 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -37.910 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -518.433230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.433230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739733 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -156.537 Base-Backbone interact. energy: -1.231 local terms energy: -150.102929 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -35.825 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -491.297597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424879 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -138.789 Base-Backbone interact. energy: 1.083 local terms energy: -133.046039 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -26.201 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -491.090531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788626 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -145.542 Base-Backbone interact. energy: -1.923 local terms energy: -145.227232 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.817 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -459.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134788 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.208 local terms energy: -134.955581 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -459.378189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.102963 (E_RNA) where: Base-Base interactions energy: -322.479 where: short stacking energy: -139.524 Base-Backbone interact. energy: -1.031 local terms energy: -136.593228 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -31.213 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -460.510494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917788 (E_RNA) where: Base-Base interactions energy: -325.278 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.617 local terms energy: -137.022968 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.813 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.667951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049625 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.854 local terms energy: -164.852814 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -39.955 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -551.081606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399347 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.916 local terms energy: -157.832490 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -39.672 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -549.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998289 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.315 local terms energy: -161.671714 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -38.479 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -535.440927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.096842 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.250 local terms energy: -161.025404 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -40.726 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.962012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.206404 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -149.289 Base-Backbone interact. energy: -1.016 local terms energy: -162.054799 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -36.903 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -515.274062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.809657 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.300 local terms energy: -154.950741 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.167 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -480.982661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109783 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.237 local terms energy: -136.264527 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -29.943 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -485.320057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.507187 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.607 local terms energy: -138.724555 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 1.187 (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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -446.651034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.237648 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -112.735 Base-Backbone interact. energy: 0.304 local terms energy: -137.780894 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -416.011333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.011333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352355 (E_RNA) where: Base-Base interactions energy: -300.264 where: short stacking energy: -124.082 Base-Backbone interact. energy: -1.053 local terms energy: -117.035497 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.706050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239365 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -170.188 Base-Backbone interact. energy: -1.738 local terms energy: -148.440730 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -36.277 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -562.277421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257907 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.137 local terms energy: -163.175327 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.419 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: 48 Temperature: 1.000000 Total energy: -557.681741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986134 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.241 local terms energy: -166.782982 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -41.828 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -538.782795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676345 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.577 local terms energy: -160.969312 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -41.235 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.231274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181110 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -151.118 Base-Backbone interact. energy: -1.491 local terms energy: -162.997722 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -528.874331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.874331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196452 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -158.403 Base-Backbone interact. energy: 0.415 local terms energy: -147.938333 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -42.338 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -505.824537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.824537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075600 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -158.269 Base-Backbone interact. energy: 0.227 local terms energy: -136.076004 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.577 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -462.813192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.813192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.722085 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -130.957 Base-Backbone interact. energy: -1.446 local terms energy: -119.376558 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -21.998 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -449.159091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.159091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.262690 (E_RNA) where: Base-Base interactions energy: -313.730 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.747 local terms energy: -135.785204 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -22.622 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -450.906362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.906362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.004696 (E_RNA) where: Base-Base interactions energy: -315.782 where: short stacking energy: -117.037 Base-Backbone interact. energy: -1.288 local terms energy: -134.934320 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -577.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.283291 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -174.001 Base-Backbone interact. energy: -2.092 local terms energy: -155.059637 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -44.037 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -570.152133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786371 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.893 local terms energy: -171.465152 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.268775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735703 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.717 local terms energy: -155.792482 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.485423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429743 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.730 local terms energy: -153.718554 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.176988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849763 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.770 local terms energy: -156.609344 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -41.375 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -530.765048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.836584 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -160.089 Base-Backbone interact. energy: -1.884 local terms energy: -152.780614 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -38.636 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -449.734569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.734569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.136820 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -129.987 Base-Backbone interact. energy: -1.423 local terms energy: -138.132531 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -22.812 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -481.116154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.116154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.845415 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.949 local terms energy: -143.077078 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 2.729 (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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -464.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.962506 (E_RNA) where: Base-Base interactions energy: -351.675 where: short stacking energy: -139.917 Base-Backbone interact. energy: 1.439 local terms energy: -114.727164 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -34.179 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -417.281008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.281008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.529047 (E_RNA) where: Base-Base interactions energy: -285.912 where: short stacking energy: -125.847 Base-Backbone interact. energy: 2.555 local terms energy: -135.172093 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -23.647 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -585.143535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860199 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.864 local terms energy: -172.445678 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -43.057 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -558.123618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983207 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.697 local terms energy: -153.911393 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -542.831446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956593 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -165.812 Base-Backbone interact. energy: -1.624 local terms energy: -154.043613 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -542.086689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.404499 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.473 local terms energy: -155.362965 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.661 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.763439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063332 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.774 local terms energy: -159.833764 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -513.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399282 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.192 local terms energy: -151.187944 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -37.032 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -482.688664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658751 (E_RNA) where: Base-Base interactions energy: -348.571 where: short stacking energy: -140.215 Base-Backbone interact. energy: 3.065 local terms energy: -140.152394 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -458.965482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.965482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.101882 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -146.969 Base-Backbone interact. energy: -1.926 local terms energy: -121.388862 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 4.136 (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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.928545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.928545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.233517 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -137.194 Base-Backbone interact. energy: 1.155 local terms energy: -112.276971 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -455.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703574 (E_RNA) where: Base-Base interactions energy: -336.758 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.818 local terms energy: -120.127299 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -23.638 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -592.049806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207698 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -174.365 Base-Backbone interact. energy: -1.744 local terms energy: -170.371654 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -44.167 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -554.598684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457329 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.660 local terms energy: -168.524099 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -44.355 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -548.197715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.197715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194877 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -161.702 Base-Backbone interact. energy: -1.121 local terms energy: -154.309952 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -45.575 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -524.525619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572882 (E_RNA) where: Base-Base interactions energy: -380.442 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.455 local terms energy: -144.676619 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -39.154 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -526.051848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.051848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817229 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.442 local terms energy: -154.106019 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.330183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056297 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -146.767 Base-Backbone interact. energy: -3.093 local terms energy: -136.539171 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.726 (S_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: 51 Temperature: 1.200000 Total energy: -495.725784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.160753 (E_RNA) where: Base-Base interactions energy: -360.275 where: short stacking energy: -149.685 Base-Backbone interact. energy: 1.384 local terms energy: -138.269784 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.151 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -482.457825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195777 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -144.880 Base-Backbone interact. energy: 7.949 local terms energy: -140.894387 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -30.977 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -435.285277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.285277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727975 (E_RNA) where: Base-Base interactions energy: -310.917 where: short stacking energy: -116.527 Base-Backbone interact. energy: -1.577 local terms energy: -125.233548 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 2.443 (S_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: 51 Temperature: 1.350000 Total energy: -444.291678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.291678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337841 (E_RNA) where: Base-Base interactions energy: -322.804 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.531 local terms energy: -124.002567 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -33.682 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -589.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253394 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -177.569 Base-Backbone interact. energy: -0.763 local terms energy: -162.037171 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.946 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -565.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677877 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.072 local terms energy: -159.537656 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.369 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -554.803254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699514 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -160.299 Base-Backbone interact. energy: -1.885 local terms energy: -172.587656 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -43.618 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: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -514.362652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123864 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -154.466 Base-Backbone interact. energy: -1.426 local terms energy: -142.596827 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -37.675 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -523.733932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174107 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -150.848 Base-Backbone interact. energy: -2.657 local terms energy: -153.677564 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -37.759 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -502.234507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.234507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058075 (E_RNA) where: Base-Base interactions energy: -356.635 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.182 local terms energy: -146.241269 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.726 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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -503.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715282 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.160 local terms energy: -154.341601 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -38.638 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -457.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.443668 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -131.529 Base-Backbone interact. energy: -2.371 local terms energy: -131.397491 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.726 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -489.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091487 (E_RNA) where: Base-Base interactions energy: -344.176 where: short stacking energy: -145.038 Base-Backbone interact. energy: 0.386 local terms energy: -146.301880 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -41.769 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -428.762933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.762933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599803 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -129.773 Base-Backbone interact. energy: 0.153 local terms energy: -117.863955 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -20.157 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -592.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264453 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.482 local terms energy: -165.770039 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -41.807 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -574.040502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358003 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.714 local terms energy: -174.228833 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -549.990037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.390365 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -165.004 Base-Backbone interact. energy: -1.397 local terms energy: -169.249665 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -536.455478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.846025 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.776 local terms energy: -152.500491 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -514.400065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928642 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.048 local terms energy: -157.725872 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -41.087 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -511.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.503657 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.257 local terms energy: -145.154115 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.334 (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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -504.808551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033100 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -142.464 Base-Backbone interact. energy: -1.424 local terms energy: -153.882293 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.058 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -466.246952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.246952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.146466 (E_RNA) where: Base-Base interactions energy: -321.205 where: short stacking energy: -134.030 Base-Backbone interact. energy: -1.252 local terms energy: -145.689785 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -36.130 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -470.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.039027 (E_RNA) where: Base-Base interactions energy: -338.836 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.205 local terms energy: -131.998174 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -30.818 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -451.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.860053 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.799 local terms energy: -127.665785 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -28.543 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -589.592165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437863 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -167.004 Base-Backbone interact. energy: -1.988 local terms energy: -160.323988 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.382 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -565.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887180 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -168.302 Base-Backbone interact. energy: -2.725 local terms energy: -173.163768 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.295 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -553.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532109 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.487 local terms energy: -163.377256 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -46.929 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -522.862019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864696 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -166.671 Base-Backbone interact. energy: -1.353 local terms energy: -151.939325 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -483.971431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914667 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -144.850 Base-Backbone interact. energy: 0.325 local terms energy: -142.769404 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -32.294 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -515.921229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816885 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -145.650 Base-Backbone interact. energy: -1.170 local terms energy: -154.924733 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.933 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -461.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.538162 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -136.542 Base-Backbone interact. energy: -1.308 local terms energy: -130.980176 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.856924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632370 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.358 local terms energy: -130.054126 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -422.487810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.487810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271641 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -117.060 Base-Backbone interact. energy: -1.541 local terms energy: -112.858887 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -417.918893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.918893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.264968 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -124.966 Base-Backbone interact. energy: 4.792 local terms energy: -124.172936 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -598.845654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059542 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -184.306 Base-Backbone interact. energy: -1.658 local terms energy: -170.415472 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -43.095 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -556.505470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762321 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.565 local terms energy: -164.576957 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.798 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -552.860335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566845 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.965 local terms energy: -170.288962 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -495.660719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.656013 (E_RNA) where: Base-Base interactions energy: -351.804 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.167 local terms energy: -144.684481 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -515.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.476958 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -161.321 Base-Backbone interact. energy: -2.067 local terms energy: -147.935830 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -40.681 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.106701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.106701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485412 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.879 local terms energy: -150.678451 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -44.188 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -463.446130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527414 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.157 local terms energy: -133.116561 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -31.585 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -433.962114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.186115 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -124.701 Base-Backbone interact. energy: 1.304 local terms energy: -140.352696 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -22.441 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -475.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833353 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -137.024 Base-Backbone interact. energy: 0.617 local terms energy: -125.379760 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -33.282 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -401.388020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.388020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.280163 (E_RNA) where: Base-Base interactions energy: -288.531 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.169 local terms energy: -123.579899 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -566.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595884 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.505 local terms energy: -171.812934 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.894 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -571.969932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640780 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -170.967 Base-Backbone interact. energy: -1.772 local terms energy: -156.180010 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -43.933 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: 56 Temperature: 1.000000 Total energy: -544.482519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541422 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -169.205 Base-Backbone interact. energy: -1.738 local terms energy: -159.322888 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -42.022 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: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -498.087220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014906 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -154.896 Base-Backbone interact. energy: 1.758 local terms energy: -145.549174 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.678 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -548.308595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911956 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -170.488 Base-Backbone interact. energy: 0.399 local terms energy: -155.108509 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -42.976 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -492.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880961 (E_RNA) where: Base-Base interactions energy: -349.727 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.797 local terms energy: -146.950235 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -465.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420825 (E_RNA) where: Base-Base interactions energy: -348.479 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.452 local terms energy: -118.490136 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -32.112 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -476.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.496722 (E_RNA) where: Base-Base interactions energy: -330.924 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.239 local terms energy: -148.333682 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -35.906 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -463.418234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.418234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.983974 (E_RNA) where: Base-Base interactions energy: -328.894 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.705 local terms energy: -134.384401 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -449.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.138392 (E_RNA) where: Base-Base interactions energy: -330.616 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.411 local terms energy: -123.933497 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 4.403 (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: 57 Temperature: 0.900000 Total energy: -572.287480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280888 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -182.547 Base-Backbone interact. energy: -2.139 local terms energy: -166.306106 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -559.334432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701534 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.900 local terms energy: -173.574420 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -41.572 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -558.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181465 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -158.921 Base-Backbone interact. energy: -1.520 local terms energy: -146.524082 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -551.795610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584785 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.257 local terms energy: -159.521731 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.789 (S_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: 57 Temperature: 1.100000 Total energy: -513.393621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.393621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.287669 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.945 local terms energy: -148.778953 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -33.463 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.677835 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.527 local terms energy: -152.084480 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -35.523 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.422710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.422710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773233 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.466 local terms energy: -133.212483 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 1.351 (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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -482.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285787 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.023 local terms energy: -151.264028 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -44.498 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -452.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448268 (E_RNA) where: Base-Base interactions energy: -317.323 where: short stacking energy: -122.994 Base-Backbone interact. energy: -1.322 local terms energy: -135.804079 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -22.266 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -440.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046683 (E_RNA) where: Base-Base interactions energy: -315.791 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.292 local terms energy: -125.963471 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -25.312 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -560.689040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535107 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -180.061 Base-Backbone interact. energy: -0.435 local terms energy: -159.562269 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.335 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -555.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.085344 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -181.079 Base-Backbone interact. energy: 0.197 local terms energy: -160.336349 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -45.220 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: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -561.453908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869694 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -163.503 Base-Backbone interact. energy: -1.705 local terms energy: -163.359197 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -39.870 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -547.914892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.914892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504873 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.439 local terms energy: -151.804261 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -41.380 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.706261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.706261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.507693 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.392 local terms energy: -137.809089 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -502.233817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119177 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.281 local terms energy: -151.930063 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.662 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -519.445723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971843 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -161.832 Base-Backbone interact. energy: 2.357 local terms energy: -147.896547 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -40.177 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: 58 Temperature: 1.250000 Total energy: -501.646132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.646132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246079 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.980 local terms energy: -141.927188 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.600 (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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -437.257760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.699772 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.823 local terms energy: -107.452602 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -431.882827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798238 (E_RNA) where: Base-Base interactions energy: -309.777 where: short stacking energy: -126.598 Base-Backbone interact. energy: 0.545 local terms energy: -124.567082 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -32.677 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -562.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987554 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.301 local terms energy: -172.543534 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -43.568 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -572.833737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663684 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.992 local terms energy: -171.454630 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -43.901 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -547.311307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293479 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.833 local terms energy: -172.066377 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -42.020 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -535.573359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202963 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.720 local terms energy: -156.263435 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -37.582 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -547.271097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230146 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.430 local terms energy: -147.589539 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -42.156 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -532.328532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.405829 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -167.877 Base-Backbone interact. energy: -1.324 local terms energy: -160.098788 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -42.048 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -487.465640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.465640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.789466 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -147.978 Base-Backbone interact. energy: 0.321 local terms energy: -138.777799 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -36.519 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -496.252015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.479869 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.139 local terms energy: -135.252291 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -37.606 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -433.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.166986 (E_RNA) where: Base-Base interactions energy: -305.922 where: short stacking energy: -115.416 Base-Backbone interact. energy: -1.615 local terms energy: -127.630244 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -427.619311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.619311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.979451 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.131 local terms energy: -111.147283 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -559.094359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781290 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -170.982 Base-Backbone interact. energy: -2.132 local terms energy: -164.862827 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 1.687 (S_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: 60 Temperature: 0.950000 Total energy: -570.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247172 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -183.197 Base-Backbone interact. energy: -2.234 local terms energy: -176.158809 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -46.796 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -547.005598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.005598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852360 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -164.637 Base-Backbone interact. energy: -1.619 local terms energy: -170.325300 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.245 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -525.051912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.654505 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.573 local terms energy: -150.393416 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -33.923 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -541.417784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928762 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -148.333 Base-Backbone interact. energy: -3.008 local terms energy: -135.020171 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.644 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -536.425857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866520 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -169.020 Base-Backbone interact. energy: -1.611 local terms energy: -156.972044 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -38.590 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -495.672779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966643 (E_RNA) where: Base-Base interactions energy: -358.424 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.671 local terms energy: -138.871321 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.408 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -498.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011751 (E_RNA) where: Base-Base interactions energy: -344.560 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.205 local terms energy: -154.247636 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -43.132 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -458.297167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.072772 (E_RNA) where: Base-Base interactions energy: -325.958 where: short stacking energy: -136.866 Base-Backbone interact. energy: -2.387 local terms energy: -131.727664 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.208 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -423.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.143144 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -121.471 Base-Backbone interact. energy: -1.360 local terms energy: -132.589681 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -21.730 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -554.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932138 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.257 local terms energy: -163.255864 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.581 (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: 61 Temperature: 0.950000 Total energy: -566.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074031 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.731 local terms energy: -166.814844 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -48.288 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -540.022200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231466 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.726 local terms energy: -153.558685 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -40.956 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -531.159715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.159715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573099 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -162.444 Base-Backbone interact. energy: 0.709 local terms energy: -151.021595 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -523.240010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744013 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -154.706 Base-Backbone interact. energy: -1.254 local terms energy: -148.384593 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -35.066 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -491.219001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.256302 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -149.900 Base-Backbone interact. energy: 0.094 local terms energy: -133.071100 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -513.625286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.625286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785459 (E_RNA) where: Base-Base interactions energy: -370.903 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.855 local terms energy: -143.027693 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.925 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -476.587541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.483143 (E_RNA) where: Base-Base interactions energy: -342.485 where: short stacking energy: -136.959 Base-Backbone interact. energy: -1.941 local terms energy: -133.056946 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -31.201 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -478.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.620197 (E_RNA) where: Base-Base interactions energy: -343.026 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.365 local terms energy: -137.228598 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -420.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.675691 (E_RNA) where: Base-Base interactions energy: -301.947 where: short stacking energy: -129.053 Base-Backbone interact. energy: -1.187 local terms energy: -121.541414 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -572.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685605 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.531 local terms energy: -167.292504 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -45.922 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -545.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363574 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.779 local terms energy: -161.376074 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -43.092 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -541.420710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535959 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.696 local terms energy: -166.278708 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -538.734216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.734216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776789 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -164.496 Base-Backbone interact. energy: -1.801 local terms energy: -155.884428 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.146 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: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -521.953120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530837 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.591 local terms energy: -141.503681 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.932 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -500.770938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.720614 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.508 local terms energy: -149.843121 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -31.070 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -504.112305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.112305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.336771 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -143.767 Base-Backbone interact. energy: -1.139 local terms energy: -156.854246 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.563 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -493.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739824 (E_RNA) where: Base-Base interactions energy: -363.530 where: short stacking energy: -150.136 Base-Backbone interact. energy: -1.013 local terms energy: -131.196929 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -480.161570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063411 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.678 local terms energy: -141.047813 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.156 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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -472.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.802997 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -146.021 Base-Backbone interact. energy: -1.573 local terms energy: -140.913261 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -569.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140770 (E_RNA) where: Base-Base interactions energy: -398.521 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.853 local terms energy: -171.767157 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.302 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: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -563.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388731 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -167.380 Base-Backbone interact. energy: 0.879 local terms energy: -166.980516 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -43.164 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -555.854026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360462 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -153.541 Base-Backbone interact. energy: -1.078 local terms energy: -159.510549 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.015 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -525.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831713 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.397 local terms energy: -151.505233 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -36.904 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -525.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137067 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -155.133 Base-Backbone interact. energy: -1.901 local terms energy: -144.295243 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.849 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -498.011450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384528 (E_RNA) where: Base-Base interactions energy: -358.480 where: short stacking energy: -142.619 Base-Backbone interact. energy: -2.515 local terms energy: -138.389315 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -492.313452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.313452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.101784 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.512 local terms energy: -148.416464 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -492.847060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.942264 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -143.891 Base-Backbone interact. energy: -1.785 local terms energy: -132.034586 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.207 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -451.483674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.483674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.313941 (E_RNA) where: Base-Base interactions energy: -319.490 where: short stacking energy: -125.293 Base-Backbone interact. energy: -1.738 local terms energy: -131.086185 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -444.302093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.302093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.563043 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.666 local terms energy: -134.888827 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.966 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: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -564.166160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711031 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.631 local terms energy: -168.588535 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.428 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -550.161906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966290 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.467 local terms energy: -164.027512 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.720 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.618928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491635 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -162.757 Base-Backbone interact. energy: -1.208 local terms energy: -161.399955 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -42.526 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -541.062001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412485 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -155.213 Base-Backbone interact. energy: -1.063 local terms energy: -164.804146 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -44.075 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -525.415518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566895 (E_RNA) where: Base-Base interactions energy: -381.580 where: short stacking energy: -165.592 Base-Backbone interact. energy: 0.300 local terms energy: -146.286729 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -44.561 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -510.509948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.509948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632749 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -145.039 Base-Backbone interact. energy: 0.551 local terms energy: -135.846475 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -488.945738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.945738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.632772 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.201 local terms energy: -139.628038 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -474.667213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.667213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.543174 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -159.441 Base-Backbone interact. energy: -1.570 local terms energy: -121.288386 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -468.408083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047720 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.792 local terms energy: -135.790852 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.772 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -428.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.414831 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.100 local terms energy: -132.659837 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -25.114 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -580.830154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626854 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -169.175 Base-Backbone interact. energy: -1.420 local terms energy: -173.105534 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -565.426459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264956 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -177.350 Base-Backbone interact. energy: -1.487 local terms energy: -163.807084 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. 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: -572.390689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213278 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -170.509 Base-Backbone interact. energy: -1.660 local terms energy: -172.657774 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.819 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -522.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411491 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.324 local terms energy: -152.008054 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.601 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -517.812872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574458 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -154.647 Base-Backbone interact. energy: -1.042 local terms energy: -148.101657 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -42.419 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -506.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.480242 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.819 local terms energy: -152.530594 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -36.210 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -502.632715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.632715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716029 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -159.554 Base-Backbone interact. energy: -1.155 local terms energy: -154.675435 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.329 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -464.209668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.209668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.945940 (E_RNA) where: Base-Base interactions energy: -323.776 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.676 local terms energy: -141.493528 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -29.255 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -429.340341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.340341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.414375 (E_RNA) where: Base-Base interactions energy: -312.925 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.766 local terms energy: -118.723501 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.129 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -443.554789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.554789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.777972 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.619 local terms energy: -117.154654 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -569.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411460 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -169.853 Base-Backbone interact. energy: -1.097 local terms energy: -177.643199 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -49.002 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -557.926340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804824 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -165.380 Base-Backbone interact. energy: 0.293 local terms energy: -161.826508 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -44.223 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -535.701515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317555 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -155.880 Base-Backbone interact. energy: -1.070 local terms energy: -156.777335 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -539.431977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.431977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213389 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.680 local terms energy: -153.436900 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -38.386 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: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -512.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744050 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.829 local terms energy: -153.974275 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -42.449 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.543680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305347 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -152.271 Base-Backbone interact. energy: -1.580 local terms energy: -152.583099 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -42.023 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -485.440760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.440760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323906 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.701 local terms energy: -132.565551 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -38.031 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -465.712639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.712639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.666353 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.491 local terms energy: -131.529783 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -461.160032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.160032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.535458 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -129.425 Base-Backbone interact. energy: -1.548 local terms energy: -138.715471 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -440.748443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.748443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692073 (E_RNA) where: Base-Base interactions energy: -319.079 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.466 local terms energy: -124.146651 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -554.712987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349396 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -162.877 Base-Backbone interact. energy: -1.477 local terms energy: -172.141452 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 2.636 (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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -561.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301112 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.563 local terms energy: -167.717245 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -547.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393473 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -170.252 Base-Backbone interact. energy: -1.327 local terms energy: -151.325440 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -516.994199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004011 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -158.086 Base-Backbone interact. energy: -1.032 local terms energy: -139.394932 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -36.699 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -518.305967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658383 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -162.203 Base-Backbone interact. energy: 5.487 local terms energy: -156.401599 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -41.065 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -522.263829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605468 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.976 local terms energy: -151.217924 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.686 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -464.772001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.772001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226507 (E_RNA) where: Base-Base interactions energy: -327.544 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.605 local terms energy: -138.077250 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -25.855 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -452.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718978 (E_RNA) where: Base-Base interactions energy: -314.746 where: short stacking energy: -129.966 Base-Backbone interact. energy: -0.615 local terms energy: -139.358085 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -36.082 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -465.548967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.037883 (E_RNA) where: Base-Base interactions energy: -331.012 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.382 local terms energy: -136.644271 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -35.963 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -423.488125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.488125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.274130 (E_RNA) where: Base-Base interactions energy: -301.649 where: short stacking energy: -120.234 Base-Backbone interact. energy: 1.666 local terms energy: -125.290524 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.301 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -549.733473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370000 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.437 local terms energy: -168.891793 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -37.083 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -551.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354598 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.587 local terms energy: -168.659893 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -538.129647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905724 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -166.475 Base-Backbone interact. energy: -2.454 local terms energy: -152.434914 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -40.027 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -522.850068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760960 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -147.422 Base-Backbone interact. energy: 0.180 local terms energy: -151.728423 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -34.483 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -513.619007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.619007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.455558 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.761 local terms energy: -134.937572 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.149 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -497.652519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.041844 (E_RNA) where: Base-Base interactions energy: -356.339 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.204 local terms energy: -142.499302 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -33.989 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -480.342685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.103696 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.179 local terms energy: -140.086090 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -27.931 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -482.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967707 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.717 local terms energy: -137.171163 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -36.439 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -447.108562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185890 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.994 local terms energy: -125.656101 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -445.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797690 (E_RNA) where: Base-Base interactions energy: -315.981 where: short stacking energy: -123.365 Base-Backbone interact. energy: -1.478 local terms energy: -128.338140 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -548.042315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880234 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.113 local terms energy: -167.478629 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.838 (S_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: 69 Temperature: 0.950000 Total energy: -544.571576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.981033 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.481 local terms energy: -151.419960 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -39.390 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -541.546806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341271 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -162.853 Base-Backbone interact. energy: -1.070 local terms energy: -154.157644 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -42.715 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -515.307800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242614 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.900 local terms energy: -150.228160 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 1.935 (S_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: 69 Temperature: 1.100000 Total energy: -526.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783548 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -160.200 Base-Backbone interact. energy: -3.744 local terms energy: -158.267582 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -40.479 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -504.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374861 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -154.918 Base-Backbone interact. energy: -1.417 local terms energy: -134.505301 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -39.970 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -470.955145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.613417 (E_RNA) where: Base-Base interactions energy: -340.812 where: short stacking energy: -150.199 Base-Backbone interact. energy: -1.794 local terms energy: -131.007742 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 2.658 (S_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: 69 Temperature: 1.250000 Total energy: -481.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707026 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -148.427 Base-Backbone interact. energy: 0.038 local terms energy: -141.179488 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -31.216 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -439.742421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.742421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.524402 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -126.644 Base-Backbone interact. energy: -0.279 local terms energy: -134.842898 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -456.335128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.335128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.592581 (E_RNA) where: Base-Base interactions energy: -331.355 where: short stacking energy: -132.195 Base-Backbone interact. energy: -1.637 local terms energy: -125.600570 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -564.646004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263872 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.746 local terms energy: -167.625818 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -42.175 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -545.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522486 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -171.376 Base-Backbone interact. energy: 0.313 local terms energy: -161.409639 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -43.719 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -518.861933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.861933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669093 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.950 local terms energy: -155.410518 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -34.218 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -542.009935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197804 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -162.275 Base-Backbone interact. energy: -1.669 local terms energy: -153.984512 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -525.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.287985 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -155.978 Base-Backbone interact. energy: 1.326 local terms energy: -147.157762 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -36.512 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -519.048071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592006 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -156.480 Base-Backbone interact. energy: -1.492 local terms energy: -134.433377 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -33.751 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -489.818349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721263 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -145.595 Base-Backbone interact. energy: -1.831 local terms energy: -146.232507 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -36.867 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -492.787444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666236 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.910 local terms energy: -141.048051 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -450.299607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.299607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.253362 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -138.432 Base-Backbone interact. energy: 1.435 local terms energy: -140.726812 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -415.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.598088 (E_RNA) where: Base-Base interactions energy: -300.599 where: short stacking energy: -121.857 Base-Backbone interact. energy: -1.604 local terms energy: -119.395887 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -571.845243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053237 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -172.138 Base-Backbone interact. energy: -1.904 local terms energy: -174.261218 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -542.499313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.791975 (E_RNA) where: Base-Base interactions energy: -381.765 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.532 local terms energy: -162.495415 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -44.581 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -542.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691493 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -171.052 Base-Backbone interact. energy: -1.849 local terms energy: -167.527493 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.029 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -536.785986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388238 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -160.909 Base-Backbone interact. energy: -1.110 local terms energy: -158.940608 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.352 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -508.340505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.340505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.308329 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.685 local terms energy: -142.156313 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.968 (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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -523.116231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509788 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -148.710 Base-Backbone interact. energy: -2.263 local terms energy: -142.043770 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -507.359681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.359681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866344 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.169 local terms energy: -127.239196 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -38.326 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -480.528416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058244 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -142.655 Base-Backbone interact. energy: -1.097 local terms energy: -136.010894 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -35.546 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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -459.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946461 (E_RNA) where: Base-Base interactions energy: -332.277 where: short stacking energy: -120.455 Base-Backbone interact. energy: -2.130 local terms energy: -125.539374 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.213045 (E_RNA) where: Base-Base interactions energy: -301.312 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.057 local terms energy: -123.844315 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -25.163 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -554.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175410 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.399 local terms energy: -158.865721 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -38.311 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -566.012709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689042 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.319 local terms energy: -161.770448 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -45.350 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -543.957290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926251 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -167.049 Base-Backbone interact. energy: 0.073 local terms energy: -163.625148 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 1.969 (S_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: 72 Temperature: 1.050000 Total energy: -533.271005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729711 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -167.265 Base-Backbone interact. energy: -1.916 local terms energy: -160.535249 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -43.625 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -532.837350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298261 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -154.693 Base-Backbone interact. energy: -1.121 local terms energy: -151.788563 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -40.355 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -505.031897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507471 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.142 local terms energy: -143.794396 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -38.748 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -483.703293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.703293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671290 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -134.620 Base-Backbone interact. energy: -1.384 local terms energy: -131.667612 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -26.067 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -513.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.752793 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -153.338 Base-Backbone interact. energy: 0.922 local terms energy: -151.866384 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -471.503236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.886520 (E_RNA) where: Base-Base interactions energy: -349.010 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.291 local terms energy: -122.586046 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -30.697 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -410.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.359455 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.106 local terms energy: -131.999242 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -567.888437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304111 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.050 local terms energy: -166.765065 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -46.256 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -560.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.752998 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -179.918 Base-Backbone interact. energy: -1.098 local terms energy: -164.553354 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.225 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: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -544.665440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.665440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344525 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.332 local terms energy: -155.981277 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -40.737 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -531.260865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.260865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945092 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.840 local terms energy: -158.370864 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.684 (S_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: 73 Temperature: 1.100000 Total energy: -511.892822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.274258 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.277 local terms energy: -150.516995 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.288 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -495.532715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905797 (E_RNA) where: Base-Base interactions energy: -348.989 where: short stacking energy: -147.155 Base-Backbone interact. energy: 1.945 local terms energy: -150.861314 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -36.414 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -484.499741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.499741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734180 (E_RNA) where: Base-Base interactions energy: -339.399 where: short stacking energy: -142.995 Base-Backbone interact. energy: 0.361 local terms energy: -147.695604 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.014 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -473.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625376 (E_RNA) where: Base-Base interactions energy: -341.137 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.148 local terms energy: -132.636303 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -29.609 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -440.461635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.881110 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -130.646 Base-Backbone interact. energy: 0.380 local terms energy: -131.754147 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -31.261 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -421.564768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.564768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250266 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -113.648 Base-Backbone interact. energy: 0.915 local terms energy: -138.431523 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -23.009 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -566.962395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663891 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -170.163 Base-Backbone interact. energy: -2.407 local terms energy: -163.771760 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.008246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394292 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.585 local terms energy: -176.858230 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.115 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -550.805201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608549 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -167.714 Base-Backbone interact. energy: -2.003 local terms energy: -166.116803 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -42.346 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -544.190901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.190901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413747 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.001 local terms energy: -153.292138 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -44.553 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -518.761432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211018 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -146.046 Base-Backbone interact. energy: -2.722 local terms energy: -150.528725 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -40.755 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -476.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361195 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -141.234 Base-Backbone interact. energy: -1.439 local terms energy: -138.163253 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -33.832 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -470.897934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.897934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792293 (E_RNA) where: Base-Base interactions energy: -345.035 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.457 local terms energy: -125.299904 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.723 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -466.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.309063 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -138.382 Base-Backbone interact. energy: -1.100 local terms energy: -130.503188 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -450.690537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.690537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.809928 (E_RNA) where: Base-Base interactions energy: -320.786 where: short stacking energy: -137.307 Base-Backbone interact. energy: 0.440 local terms energy: -131.464444 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -31.554 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -440.739774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.739774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794118 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.347 local terms energy: -120.057137 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -27.641 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -585.030699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733441 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.913 local terms energy: -174.208428 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -570.498141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999588 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.062 local terms energy: -171.003636 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -45.571 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -538.452183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179258 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -155.032 Base-Backbone interact. energy: -2.919 local terms energy: -160.707470 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -539.612993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066784 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.410 local terms energy: -141.147241 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -44.008 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -525.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.863146 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.938 local terms energy: -147.680733 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -39.146 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -514.066479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.923456 (E_RNA) where: Base-Base interactions energy: -367.983 where: short stacking energy: -156.412 Base-Backbone interact. energy: -2.607 local terms energy: -145.333497 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -39.160 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -476.182863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.182863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938942 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -122.066 Base-Backbone interact. energy: -1.394 local terms energy: -125.307674 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.444 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -454.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872431 (E_RNA) where: Base-Base interactions energy: -319.430 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.754 local terms energy: -134.689220 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -478.419621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442691 (E_RNA) where: Base-Base interactions energy: -338.696 where: short stacking energy: -134.051 Base-Backbone interact. energy: -1.711 local terms energy: -140.035745 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -34.623 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -439.456375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.456375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.391422 (E_RNA) where: Base-Base interactions energy: -316.083 where: short stacking energy: -132.737 Base-Backbone interact. energy: -1.884 local terms energy: -122.423977 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -33.809 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -561.962307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856384 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.648 local terms energy: -155.132005 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -45.580 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -564.218879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773680 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.014 local terms energy: -164.161864 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -43.936 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -548.972083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601456 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.875 local terms energy: -164.512626 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.711367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365016 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.519 local terms energy: -164.794168 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -41.851 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -523.930957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.930957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484612 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -155.160 Base-Backbone interact. energy: -3.192 local terms energy: -153.189301 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -37.848 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -502.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869185 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -150.195 Base-Backbone interact. energy: -1.007 local terms energy: -147.013725 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -484.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804189 (E_RNA) where: Base-Base interactions energy: -347.380 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.695 local terms energy: -136.729123 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -33.604 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -467.461689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.461689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032745 (E_RNA) where: Base-Base interactions energy: -332.766 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.250 local terms energy: -135.016803 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -435.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.563249 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -131.867 Base-Backbone interact. energy: 0.434 local terms energy: -117.885700 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -446.992029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.992029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.498030 (E_RNA) where: Base-Base interactions energy: -328.217 where: short stacking energy: -138.606 Base-Backbone interact. energy: 1.398 local terms energy: -122.678657 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.716 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -580.379496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372060 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -179.592 Base-Backbone interact. energy: 0.035 local terms energy: -159.837664 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.865 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -563.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399468 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -167.840 Base-Backbone interact. energy: -1.555 local terms energy: -166.462714 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.408 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -550.071258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101389 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.637 local terms energy: -149.014280 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.867 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -529.707072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.707072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679789 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -166.558 Base-Backbone interact. energy: -1.807 local terms energy: -143.186806 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -38.175 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413919 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -168.039 Base-Backbone interact. energy: -2.478 local terms energy: -163.596331 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.750 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -499.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660910 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -145.652 Base-Backbone interact. energy: -1.985 local terms energy: -131.039808 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -34.944 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -491.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444284 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.196 local terms energy: -143.793408 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.836 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -457.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.442544 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.205 local terms energy: -127.951121 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 4.720 (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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -451.420441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.420441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111173 (E_RNA) where: Base-Base interactions energy: -332.825 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.107 local terms energy: -120.179120 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -36.404 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -436.903285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.903285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.190924 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -134.757 Base-Backbone interact. energy: 4.282 local terms energy: -127.805728 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -36.390 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -571.950058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.950058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026034 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -185.344 Base-Backbone interact. energy: -1.888 local terms energy: -176.404899 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -570.209502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708526 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.196 local terms energy: -175.707709 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -44.115 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -555.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827947 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -163.534 Base-Backbone interact. energy: -1.027 local terms energy: -160.805475 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -38.309 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -530.154421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752167 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -164.808 Base-Backbone interact. energy: -1.648 local terms energy: -160.948131 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -526.287787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466805 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -159.870 Base-Backbone interact. energy: -1.026 local terms energy: -150.968608 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -476.970827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.970827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.231440 (E_RNA) where: Base-Base interactions energy: -319.648 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.691 local terms energy: -160.274510 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 2.261 (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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -481.379230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318541 (E_RNA) where: Base-Base interactions energy: -338.135 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.752 local terms energy: -144.431736 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -484.336184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.336184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683787 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -146.925 Base-Backbone interact. energy: -1.301 local terms energy: -132.502136 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -33.354 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -472.672457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.672457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676696 (E_RNA) where: Base-Base interactions energy: -344.205 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.317 local terms energy: -130.154611 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.038 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -439.383483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.830809 (E_RNA) where: Base-Base interactions energy: -308.442 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.045 local terms energy: -134.343437 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 3.447 (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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -572.140533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081199 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -179.514 Base-Backbone interact. energy: -1.030 local terms energy: -167.391830 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.801 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -560.819687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648717 (E_RNA) where: Base-Base interactions energy: -395.679 where: short stacking energy: -170.144 Base-Backbone interact. energy: -2.488 local terms energy: -164.481625 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -38.944 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -548.910460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002495 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.611 local terms energy: -150.489019 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -531.637612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.637612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213699 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.365 local terms energy: -153.363025 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -529.992220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.992220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.942799 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -167.888 Base-Backbone interact. energy: 0.784 local terms energy: -151.725103 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -505.909801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.909801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.479848 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -152.320 Base-Backbone interact. energy: 0.348 local terms energy: -139.716304 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.673 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -513.007532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570088 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.395 local terms energy: -129.294968 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -33.994 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -482.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.686950 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -147.694 Base-Backbone interact. energy: 1.022 local terms energy: -132.742527 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -27.810 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -462.945747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.945747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.860782 (E_RNA) where: Base-Base interactions energy: -312.457 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.168 local terms energy: -151.235273 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -34.578 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -449.975207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.975207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193872 (E_RNA) where: Base-Base interactions energy: -313.797 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.547 local terms energy: -137.849810 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -30.234 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -568.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916105 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.988 local terms energy: -170.331582 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 1.881 (S_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: 80 Temperature: 0.950000 Total energy: -566.746494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252845 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -160.906 Base-Backbone interact. energy: -1.847 local terms energy: -169.629353 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -41.335 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -546.967835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.724656 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -167.351 Base-Backbone interact. energy: -1.812 local terms energy: -156.061701 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -533.346671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286795 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -165.609 Base-Backbone interact. energy: -1.609 local terms energy: -150.022518 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -38.100 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -514.254184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576110 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -153.916 Base-Backbone interact. energy: -2.373 local terms energy: -154.881474 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -39.255 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -509.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874947 (E_RNA) where: Base-Base interactions energy: -361.440 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.193 local terms energy: -149.241812 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -41.526 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -491.538123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882999 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -147.616 Base-Backbone interact. energy: -1.093 local terms energy: -144.540377 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.345 (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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.467298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394583 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.857 local terms energy: -148.687790 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -41.781 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -469.634810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.634810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774665 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -133.635 Base-Backbone interact. energy: -2.379 local terms energy: -132.217279 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -33.370 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -421.920315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.920315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558792 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -124.260 Base-Backbone interact. energy: -1.020 local terms energy: -124.381856 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 7.638 (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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -577.147478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062657 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.108 local terms energy: -164.895393 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.430 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -556.343309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194020 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.812 local terms energy: -159.141171 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -39.351 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -550.363694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714268 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -178.038 Base-Backbone interact. energy: -1.014 local terms energy: -164.762676 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -538.509243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.509243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.346354 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.951 local terms energy: -143.255444 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.216 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -511.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149025 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.166 local terms energy: -150.343342 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.346 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -505.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449906 (E_RNA) where: Base-Base interactions energy: -354.473 where: short stacking energy: -155.821 Base-Backbone interact. energy: 1.952 local terms energy: -153.928857 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -38.826 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -495.805289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.805289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855847 (E_RNA) where: Base-Base interactions energy: -346.914 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.547 local terms energy: -150.395258 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -35.756 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -472.886840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.514476 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.148 local terms energy: -117.123102 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -29.409 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -462.399592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.860524 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -128.631 Base-Backbone interact. energy: 0.061 local terms energy: -119.592217 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -25.222 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -427.080800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.080800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566451 (E_RNA) where: Base-Base interactions energy: -310.687 where: short stacking energy: -130.966 Base-Backbone interact. energy: 1.333 local terms energy: -119.212443 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 1.486 (S_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: 82 Temperature: 0.900000 Total energy: -581.375888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712208 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.584 local terms energy: -170.223000 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 1.336 (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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -560.950633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539414 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -166.615 Base-Backbone interact. energy: -1.488 local terms energy: -152.793012 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -41.527 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: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -560.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847175 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -169.942 Base-Backbone interact. energy: -1.281 local terms energy: -149.918396 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -40.085 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -533.042477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.853307 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.296 local terms energy: -145.031220 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -517.172950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.632708 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.050 local terms energy: -143.843405 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.005 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -515.707189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.596028 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -157.279 Base-Backbone interact. energy: -1.183 local terms energy: -146.912553 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.305 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -496.673038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.673038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155086 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -152.033 Base-Backbone interact. energy: -1.138 local terms energy: -154.797560 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -43.209 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -443.061331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.061331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.199183 (E_RNA) where: Base-Base interactions energy: -309.540 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.498 local terms energy: -136.160957 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 3.138 (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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -446.142550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.424897 (E_RNA) where: Base-Base interactions energy: -306.734 where: short stacking energy: -131.093 Base-Backbone interact. energy: -1.035 local terms energy: -139.655581 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -37.459 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -416.901201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.901201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.608198 (E_RNA) where: Base-Base interactions energy: -301.963 where: short stacking energy: -114.445 Base-Backbone interact. energy: -1.119 local terms energy: -114.526201 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -594.833807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805030 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -180.873 Base-Backbone interact. energy: -0.871 local terms energy: -175.610209 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 1.971 (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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -561.418802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402933 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.787 local terms energy: -170.165956 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -41.715 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.454178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054367 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -165.024 Base-Backbone interact. energy: -1.938 local terms energy: -155.834184 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.600 (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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.270683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516253 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -158.410 Base-Backbone interact. energy: -1.970 local terms energy: -153.501225 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -516.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.224345 (E_RNA) where: Base-Base interactions energy: -369.992 where: short stacking energy: -161.099 Base-Backbone interact. energy: -2.039 local terms energy: -147.193763 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -41.591 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -491.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133021 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -153.818 Base-Backbone interact. energy: -1.523 local terms energy: -135.655550 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 5.200 (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: 83 Temperature: 1.200000 Total energy: -494.362656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281101 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.172 local terms energy: -144.609262 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.421 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -485.106646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.106646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.596098 (E_RNA) where: Base-Base interactions energy: -343.818 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.214 local terms energy: -141.564137 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.631 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -439.033084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.033084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.253471 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.429 local terms energy: -138.336034 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 4.220 (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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -398.435698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.435698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.408713 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.675 local terms energy: -130.312587 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 3.973 (S_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: 84 Temperature: 0.900000 Total energy: -570.252563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287510 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.610 local terms energy: -160.118834 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.035 (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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -570.530783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924711 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.432 local terms energy: -164.265996 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -45.656 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -551.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829860 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -162.536 Base-Backbone interact. energy: -1.546 local terms energy: -155.361513 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.935 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -534.768678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059947 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -157.935 Base-Backbone interact. energy: -1.127 local terms energy: -152.529602 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.489 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -513.319147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226601 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -150.041 Base-Backbone interact. energy: -1.031 local terms energy: -133.077457 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.539 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -519.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907163 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.162 local terms energy: -160.817543 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -43.597 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -498.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520784 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.657 local terms energy: -147.295421 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -474.954548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504354 (E_RNA) where: Base-Base interactions energy: -342.369 where: short stacking energy: -139.370 Base-Backbone interact. energy: 3.425 local terms energy: -137.560702 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -31.327 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -457.479619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.479619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.389383 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -129.163 Base-Backbone interact. energy: -2.220 local terms energy: -113.574331 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -423.083462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.637527 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -131.256 Base-Backbone interact. energy: -1.104 local terms energy: -134.091250 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 4.554 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -576.974482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590068 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -166.636 Base-Backbone interact. energy: 0.416 local terms energy: -162.344762 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -39.405 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -562.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372601 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -170.884 Base-Backbone interact. energy: -1.706 local terms energy: -164.395536 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -549.572438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011946 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -170.149 Base-Backbone interact. energy: -1.126 local terms energy: -158.639526 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.661 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: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -536.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307161 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.903 local terms energy: -145.141727 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -36.084 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -507.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028636 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -153.911 Base-Backbone interact. energy: -1.418 local terms energy: -139.180061 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -35.970 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -501.989102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201575 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.077 local terms energy: -135.878937 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.532 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -497.315657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891068 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -154.826 Base-Backbone interact. energy: -1.587 local terms energy: -133.529182 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -35.942 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -447.870214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.218613 (E_RNA) where: Base-Base interactions energy: -318.144 where: short stacking energy: -129.385 Base-Backbone interact. energy: -1.623 local terms energy: -132.451966 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -31.000 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -466.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.793744 (E_RNA) where: Base-Base interactions energy: -343.828 where: short stacking energy: -144.477 Base-Backbone interact. energy: 2.357 local terms energy: -126.322436 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.885 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -379.110002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.704769 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.417 local terms energy: -117.959125 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -580.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083417 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -179.243 Base-Backbone interact. energy: -2.413 local terms energy: -168.658170 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.681066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842284 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -169.061 Base-Backbone interact. energy: 0.003 local terms energy: -150.310781 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.161 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -551.699628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102741 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.282 local terms energy: -159.635253 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -43.692 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -536.490620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.490620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747912 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.543 local terms energy: -155.267632 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -535.940029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.940029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632684 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -160.594 Base-Backbone interact. energy: -1.654 local terms energy: -153.059652 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.164 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -500.098232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.098232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907183 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.427 local terms energy: -138.527520 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.207 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -503.603848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169343 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -155.080 Base-Backbone interact. energy: 0.691 local terms energy: -150.284222 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.605 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -443.332480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.332480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.569478 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.245 local terms energy: -131.199024 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 2.237 (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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -457.570960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.487780 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.660 local terms energy: -129.143218 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -369.529893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618500 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -101.821 Base-Backbone interact. energy: -0.070 local terms energy: -125.109765 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -21.636 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -580.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252093 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.724 local terms energy: -168.624243 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 1.801 (S_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: 87 Temperature: 0.950000 Total energy: -564.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879906 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.559 local terms energy: -158.088298 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.597 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -544.185815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.185815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.864707 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -157.807 Base-Backbone interact. energy: -1.068 local terms energy: -153.343706 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.891 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -546.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016626 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.075 local terms energy: -144.960040 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -43.335 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -523.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952967 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -156.620 Base-Backbone interact. energy: -1.261 local terms energy: -151.727567 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.092 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -511.328020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629876 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -142.380 Base-Backbone interact. energy: 1.235 local terms energy: -152.447598 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -481.141802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.141802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308625 (E_RNA) where: Base-Base interactions energy: -337.811 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.956 local terms energy: -143.541667 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.843 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -484.434016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341227 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.426 local terms energy: -148.177458 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.020 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -448.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462585 (E_RNA) where: Base-Base interactions energy: -306.995 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.674 local terms energy: -141.793764 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -422.766539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.766539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.866263 (E_RNA) where: Base-Base interactions energy: -294.289 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.219 local terms energy: -129.358558 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -577.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689266 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -180.382 Base-Backbone interact. energy: -0.014 local terms energy: -171.466080 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 1.701 (S_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: 88 Temperature: 0.950000 Total energy: -561.552494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231306 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -163.775 Base-Backbone interact. energy: -2.294 local terms energy: -159.916727 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -43.747 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -543.801400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741081 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.029 local terms energy: -163.976916 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.950 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -543.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688681 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -162.589 Base-Backbone interact. energy: -1.505 local terms energy: -152.505562 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. 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: -520.968644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638296 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.324 local terms energy: -153.563902 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -43.052 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: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -530.414693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291241 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.076 local terms energy: -157.765823 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -41.264 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -461.840648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.840648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060630 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -140.284 Base-Backbone interact. energy: -0.598 local terms energy: -120.676135 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -492.902191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768805 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.133 local terms energy: -140.736091 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -42.799 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -421.630737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.630737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.357852 (E_RNA) where: Base-Base interactions energy: -289.266 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.844 local terms energy: -135.247505 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -398.486109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.486109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.100077 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -133.595 Base-Backbone interact. energy: 7.215 local terms energy: -113.694270 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 3.614 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -563.503791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.503791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578824 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -172.493 Base-Backbone interact. energy: -1.514 local terms energy: -152.187165 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -41.263 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -558.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361090 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -165.602 Base-Backbone interact. energy: -1.086 local terms energy: -163.025413 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -37.741 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -551.490145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852819 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -165.001 Base-Backbone interact. energy: -1.029 local terms energy: -166.326139 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -46.168 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -539.949803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127749 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -172.684 Base-Backbone interact. energy: -1.428 local terms energy: -159.689911 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.826 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -511.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239926 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.786 local terms energy: -154.810197 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -32.720 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.060821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.060821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690707 (E_RNA) where: Base-Base interactions energy: -374.647 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.701 local terms energy: -146.343575 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.764 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -501.371775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934379 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.754 local terms energy: -143.032652 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -40.630 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -489.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187527 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -146.993 Base-Backbone interact. energy: -1.233 local terms energy: -148.752578 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -40.234 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -448.019575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.019575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891023 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -132.913 Base-Backbone interact. energy: 0.457 local terms energy: -119.226168 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -28.249 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -401.297987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.297987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.467911 (E_RNA) where: Base-Base interactions energy: -283.236 where: short stacking energy: -117.236 Base-Backbone interact. energy: 1.726 local terms energy: -121.958182 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -19.804 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -565.394446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919544 (E_RNA) where: Base-Base interactions energy: -400.115 where: short stacking energy: -172.384 Base-Backbone interact. energy: -2.647 local terms energy: -164.157227 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -43.400 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -551.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030090 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -154.438 Base-Backbone interact. energy: -1.302 local terms energy: -156.841328 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.446 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -549.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176100 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -167.303 Base-Backbone interact. energy: -2.030 local terms energy: -162.521439 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -41.776 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -530.064421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736020 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.252 local terms energy: -151.779154 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -528.456567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398455 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.065 local terms energy: -140.155298 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.637 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -488.543156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193927 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -144.997 Base-Backbone interact. energy: -1.134 local terms energy: -143.425643 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.535 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -484.314287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656065 (E_RNA) where: Base-Base interactions energy: -342.858 where: short stacking energy: -147.476 Base-Backbone interact. energy: -1.596 local terms energy: -140.202041 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -461.256144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.171215 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -133.482 Base-Backbone interact. energy: -1.861 local terms energy: -135.223633 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -28.711 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -443.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.897948 (E_RNA) where: Base-Base interactions energy: -302.740 where: short stacking energy: -133.238 Base-Backbone interact. energy: -2.189 local terms energy: -139.969129 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -32.942 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -398.666646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.604422 (E_RNA) where: Base-Base interactions energy: -286.231 where: short stacking energy: -117.081 Base-Backbone interact. energy: -1.874 local terms energy: -114.499491 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -561.181405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.181405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224064 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -162.529 Base-Backbone interact. energy: -1.701 local terms energy: -163.488108 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -44.182 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -557.595234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.864633 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -172.882 Base-Backbone interact. energy: -2.140 local terms energy: -171.628050 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -45.382 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: 91 Temperature: 1.000000 Total energy: -542.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051736 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -155.642 Base-Backbone interact. energy: -1.174 local terms energy: -157.241776 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -37.946 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -537.194116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305439 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.798 local terms energy: -153.552532 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -39.744 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -532.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401014 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -159.331 Base-Backbone interact. energy: -2.379 local terms energy: -155.518255 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -42.933 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -501.675633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.675633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.735946 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.149 local terms energy: -132.982127 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -27.577 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -492.298379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.298379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798977 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.447 local terms energy: -139.000263 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -439.824073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.763981 (E_RNA) where: Base-Base interactions energy: -312.954 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.341 local terms energy: -128.469081 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -462.702591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.178394 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.546 local terms energy: -120.597605 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -32.708 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -455.116694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.116694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.383511 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -144.439 Base-Backbone interact. energy: 0.714 local terms energy: -129.099710 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.965 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -565.280064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299057 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.268 local terms energy: -165.304326 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -37.961 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: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -564.069395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418388 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.956 local terms energy: -157.718196 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -46.244 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -546.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460095 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.004 local terms energy: -167.368525 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.933 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -535.673086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688644 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -152.016 Base-Backbone interact. energy: -1.052 local terms energy: -152.832981 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -40.287 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: 92 Temperature: 1.100000 Total energy: -530.979040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391795 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -151.664 Base-Backbone interact. energy: 1.073 local terms energy: -166.237106 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -510.880271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.880271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188450 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -151.646 Base-Backbone interact. energy: -1.672 local terms energy: -141.710567 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.141 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -487.660057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.660057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.651620 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -147.596 Base-Backbone interact. energy: -1.665 local terms energy: -150.008466 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -36.433 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -450.688976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790596 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.782 local terms energy: -128.024169 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -30.698 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -457.470064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188387 (E_RNA) where: Base-Base interactions energy: -322.035 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.234 local terms energy: -136.919077 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -32.393 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -415.526770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.526770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.311972 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -117.602 Base-Backbone interact. energy: 0.229 local terms energy: -128.171631 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -563.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782493 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.340 local terms energy: -160.490297 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 1.600 (S_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: -568.747880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965131 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -178.905 Base-Backbone interact. energy: -0.564 local terms energy: -160.422921 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -44.484 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -545.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985789 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.267 local terms energy: -155.581086 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -45.258 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -545.637983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.833813 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.827 local terms energy: -167.895585 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.235 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -533.681713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.681713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206432 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.418 local terms energy: -150.948818 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -511.524302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057407 (E_RNA) where: Base-Base interactions energy: -351.236 where: short stacking energy: -140.722 Base-Backbone interact. energy: -2.257 local terms energy: -158.564033 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.127 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -493.341642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169667 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.401 local terms energy: -133.171909 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -31.835 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -486.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.022324 (E_RNA) where: Base-Base interactions energy: -348.976 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.942 local terms energy: -138.103844 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.473 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.578212 (E_RNA) where: Base-Base interactions energy: -327.274 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.672 local terms energy: -137.633057 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -26.958 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -401.911128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.911128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.630034 (E_RNA) where: Base-Base interactions energy: -279.279 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.658 local terms energy: -124.693298 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -24.251 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -568.813238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209752 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -181.816 Base-Backbone interact. energy: -0.321 local terms energy: -164.611471 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.942 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -561.262782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031196 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -172.150 Base-Backbone interact. energy: -1.429 local terms energy: -171.188894 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 1.768 (S_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: 94 Temperature: 1.000000 Total energy: -548.451322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404318 (E_RNA) where: Base-Base interactions energy: -404.966 where: short stacking energy: -164.341 Base-Backbone interact. energy: -1.311 local terms energy: -144.127977 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -42.559 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -537.442505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448526 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -162.072 Base-Backbone interact. energy: -1.088 local terms energy: -148.595022 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -41.684 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -537.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394115 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -160.903 Base-Backbone interact. energy: 0.722 local terms energy: -155.603755 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -477.520790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.184082 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.068 local terms energy: -151.492146 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 4.663 (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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -485.982565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.081748 (E_RNA) where: Base-Base interactions energy: -349.306 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.767 local terms energy: -137.008040 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -33.322 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -490.267122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948721 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.233 local terms energy: -145.006221 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -457.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820656 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -130.282 Base-Backbone interact. energy: -1.410 local terms energy: -141.490245 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -33.710 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -398.797464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.797464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.734080 (E_RNA) where: Base-Base interactions energy: -283.167 where: short stacking energy: -116.820 Base-Backbone interact. energy: 1.055 local terms energy: -119.622159 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -21.391 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -581.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206611 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -187.800 Base-Backbone interact. energy: -0.211 local terms energy: -178.095256 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -43.514 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -546.274757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.274757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579549 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.162 local terms energy: -162.193393 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.362 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: 95 Temperature: 1.000000 Total energy: -543.727450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755913 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -166.238 Base-Backbone interact. energy: -1.799 local terms energy: -153.174230 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 3.028 (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: 95 Temperature: 1.050000 Total energy: -543.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112177 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.042 local terms energy: -158.463836 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -42.136 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -520.810970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963223 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -154.281 Base-Backbone interact. energy: -1.267 local terms energy: -150.369933 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -45.117 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.442994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469648 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.248 local terms energy: -139.510280 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -37.467 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -504.879491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.369112 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -149.149 Base-Backbone interact. energy: -1.498 local terms energy: -144.593755 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -37.011 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -477.670513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.670513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666072 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -127.866 Base-Backbone interact. energy: -2.126 local terms energy: -143.551217 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -27.106 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: 95 Temperature: 1.300000 Total energy: -441.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.879091 (E_RNA) where: Base-Base interactions energy: -313.602 where: short stacking energy: -120.560 Base-Backbone interact. energy: 1.706 local terms energy: -130.982549 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -33.676 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -410.112564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.112564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.446161 (E_RNA) where: Base-Base interactions energy: -279.635 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.793 local terms energy: -133.017700 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -577.760679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465659 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -170.278 Base-Backbone interact. energy: -1.567 local terms energy: -167.683152 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 1.705 (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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -540.941104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566607 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -158.310 Base-Backbone interact. energy: 0.163 local terms energy: -159.255379 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -36.527 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -553.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196359 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.377 local terms energy: -159.439907 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -42.728 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -535.323834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.323834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929889 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.786 local terms energy: -157.989068 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -45.520 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -536.457979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.457979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822194 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.360 local terms energy: -157.442467 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -40.334 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.171575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.171575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721882 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.269 local terms energy: -154.794359 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -43.739 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: 96 Temperature: 1.200000 Total energy: -510.319789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167071 (E_RNA) where: Base-Base interactions energy: -356.352 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.053 local terms energy: -155.762266 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.847 (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: 96 Temperature: 1.250000 Total energy: -466.964033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.964033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.195618 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.828 local terms energy: -119.872588 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -36.447 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -432.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.285220 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.439 local terms energy: -125.624641 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -31.295 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: 96 Temperature: 1.350000 Total energy: -426.965737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.965737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.462764 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.507 local terms energy: -129.049773 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -576.402213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906561 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -174.045 Base-Backbone interact. energy: -2.892 local terms energy: -166.161690 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -44.063 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -565.632159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680116 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.399 local terms energy: -153.816913 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -39.637 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -545.346970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983506 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.943 local terms energy: -168.438114 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 2.637 (S_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: 97 Temperature: 1.050000 Total energy: -539.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050604 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -161.293 Base-Backbone interact. energy: -1.295 local terms energy: -154.443556 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -39.365 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -517.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.102787 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -150.938 Base-Backbone interact. energy: -1.206 local terms energy: -153.242245 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -37.916 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -499.696625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.696625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413278 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -155.756 Base-Backbone interact. energy: -1.201 local terms energy: -143.535875 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.022 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -492.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.850808 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -135.889 Base-Backbone interact. energy: -1.698 local terms energy: -153.883080 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -463.425112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.425112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727508 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.164 local terms energy: -141.763957 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -28.400 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -454.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.891712 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -129.976 Base-Backbone interact. energy: -1.851 local terms energy: -107.775371 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -23.959 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -465.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647033 (E_RNA) where: Base-Base interactions energy: -327.250 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.257 local terms energy: -140.139913 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -33.489 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -575.349197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214103 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -173.296 Base-Backbone interact. energy: 0.234 local terms energy: -169.885807 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -40.681 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: 98 Temperature: 0.950000 Total energy: -581.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574109 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -178.575 Base-Backbone interact. energy: -1.436 local terms energy: -169.279990 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.028 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -550.721937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.721937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116988 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.894 local terms energy: -162.564420 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -44.796 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -538.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544425 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -163.034 Base-Backbone interact. energy: -1.019 local terms energy: -147.410085 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -40.867 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -518.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730212 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -154.155 Base-Backbone interact. energy: -1.464 local terms energy: -156.286899 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.516 (S_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: 98 Temperature: 1.150000 Total energy: -524.271693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551176 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -155.837 Base-Backbone interact. energy: -1.029 local terms energy: -149.223955 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -40.833 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -493.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335130 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.149 local terms energy: -143.073793 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 1.711 (S_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: -461.527872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.527872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.356092 (E_RNA) where: Base-Base interactions energy: -344.406 where: short stacking energy: -136.146 Base-Backbone interact. energy: -1.899 local terms energy: -117.051049 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -34.728 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -442.616172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.616172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831914 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -141.331 Base-Backbone interact. energy: 0.346 local terms energy: -129.587300 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.753 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -440.955874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.981294 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.582 local terms energy: -122.985202 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -23.869 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -579.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652984 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.115 local terms energy: -177.374648 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -45.912 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -578.907472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136663 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -166.681 Base-Backbone interact. energy: -1.496 local terms energy: -170.445945 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -44.760 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: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -546.071260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624867 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.809 local terms energy: -158.501393 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -42.820 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -527.662284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.662284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964461 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -156.218 Base-Backbone interact. energy: -1.706 local terms energy: -147.514570 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 1.302 (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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -519.068856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.068856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.983818 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.242 local terms energy: -152.686883 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -41.689 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -508.926740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.926740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.234326 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -148.525 Base-Backbone interact. energy: 0.284 local terms energy: -141.833723 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.532 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -506.701529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509366 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.021 local terms energy: -151.085258 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.860 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -470.808984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.808984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133116 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.656 local terms energy: -144.361009 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -32.454 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -426.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.412385 (E_RNA) where: Base-Base interactions energy: -297.524 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.951 local terms energy: -129.937273 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -28.097 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -425.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.513279 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.729 local terms energy: -118.292895 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 3.973 (S_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: 100 Temperature: 0.900000 Total energy: -584.194473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710251 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.490 local terms energy: -169.376629 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -566.337282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412465 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -169.031 Base-Backbone interact. energy: -1.565 local terms energy: -160.880702 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -45.692 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -541.079917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.135442 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.590 local terms energy: -155.493703 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -35.713 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -546.811509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393722 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -170.149 Base-Backbone interact. energy: 0.589 local terms energy: -155.444173 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -39.494 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -517.156641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809457 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.619 local terms energy: -151.322480 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -39.616 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -499.208907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346711 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -161.571 Base-Backbone interact. energy: -1.093 local terms energy: -145.521396 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -38.875 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -494.374340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557604 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -148.577 Base-Backbone interact. energy: -2.691 local terms energy: -141.083509 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -36.752 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -483.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464879 (E_RNA) where: Base-Base interactions energy: -331.315 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.767 local terms energy: -153.383570 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -423.487769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.487769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.651170 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -125.986 Base-Backbone interact. energy: -2.461 local terms energy: -148.588343 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 5.163 (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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -421.766533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.766533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.428603 (E_RNA) where: Base-Base interactions energy: -290.102 where: short stacking energy: -116.506 Base-Backbone interact. energy: 1.501 local terms energy: -133.827648 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -28.978 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -583.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808981 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.086 local terms energy: -155.919357 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -40.283 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -564.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922245 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -165.273 Base-Backbone interact. energy: -1.423 local terms energy: -162.218022 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -43.160 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -551.162818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294038 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.430 local terms energy: -154.206451 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -43.090 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -541.109547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329686 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.358 local terms energy: -160.944159 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -527.766255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408404 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.609 local terms energy: -154.174772 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -43.210 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -498.304640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.477616 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -152.410 Base-Backbone interact. energy: 0.582 local terms energy: -148.492560 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -35.730 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -491.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376266 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.215 local terms energy: -134.225577 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -37.395 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -472.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007254 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -134.981 Base-Backbone interact. energy: -2.742 local terms energy: -128.778440 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.746 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -421.149698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.149698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.394327 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -120.291 Base-Backbone interact. energy: -1.437 local terms energy: -113.356081 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -21.053 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -441.982536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.692061 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.628 local terms energy: -133.040330 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -26.773 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -580.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504272 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -183.600 Base-Backbone interact. energy: -1.064 local terms energy: -176.359647 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -47.049 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -574.518429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724689 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -176.389 Base-Backbone interact. energy: -2.886 local terms energy: -158.324341 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -544.826357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.826357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781665 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.490 local terms energy: -168.138925 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -38.485 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -512.459119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877710 (E_RNA) where: Base-Base interactions energy: -359.329 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.656 local terms energy: -154.893228 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -38.795 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -507.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434159 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -153.592 Base-Backbone interact. energy: -1.423 local terms energy: -149.431269 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -33.981 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -520.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027849 (E_RNA) where: Base-Base interactions energy: -366.092 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.857 local terms energy: -156.079072 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 2.811 (S_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: 102 Temperature: 1.200000 Total energy: -504.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624039 (E_RNA) where: Base-Base interactions energy: -369.439 where: short stacking energy: -145.557 Base-Backbone interact. energy: -1.477 local terms energy: -135.708926 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.764 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -467.148285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.148285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.384453 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -137.714 Base-Backbone interact. energy: -1.171 local terms energy: -137.784693 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -31.721 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -447.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.442295 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -141.019 Base-Backbone interact. energy: 0.745 local terms energy: -141.585249 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 4.860 (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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -428.421091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.490378 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.472 local terms energy: -123.393625 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -23.985 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -572.710349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973649 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.935 local terms energy: -168.223461 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -44.276 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -573.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786861 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.556 local terms energy: -154.810207 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 1.905 (S_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: 103 Temperature: 1.000000 Total energy: -551.911873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251538 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.466 local terms energy: -158.802288 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -42.269 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -501.976195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.151102 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -148.362 Base-Backbone interact. energy: -1.093 local terms energy: -141.785839 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -31.507 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -527.252687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533283 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.570 local terms energy: -154.269069 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.204 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -512.467380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994688 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.348 local terms energy: -149.227660 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.922 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -505.224211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871945 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.725 local terms energy: -148.835655 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -451.824336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.824336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.188656 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.282 local terms energy: -122.186486 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.234 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -467.101416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094778 (E_RNA) where: Base-Base interactions energy: -350.130 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.298 local terms energy: -118.666243 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1.993 (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: 103 Temperature: 1.350000 Total energy: -416.735240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.735240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.196415 (E_RNA) where: Base-Base interactions energy: -289.224 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.930 local terms energy: -129.042780 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.390 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -584.327713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960482 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.957 local terms energy: -169.449655 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -43.357 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -566.391044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.391044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369008 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.874 local terms energy: -165.056377 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 1.978 (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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -516.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993228 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -148.258 Base-Backbone interact. energy: 0.656 local terms energy: -159.992707 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -40.650 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: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -540.119126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081479 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -158.496 Base-Backbone interact. energy: -1.003 local terms energy: -155.981836 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -535.072005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776552 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -162.824 Base-Backbone interact. energy: -1.135 local terms energy: -151.771506 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.822 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -508.703895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.523574 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.586 local terms energy: -145.507947 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -33.875 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -474.066902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.066902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492286 (E_RNA) where: Base-Base interactions energy: -336.892 where: short stacking energy: -125.631 Base-Backbone interact. energy: -1.500 local terms energy: -137.100482 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -482.845496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135180 (E_RNA) where: Base-Base interactions energy: -358.527 where: short stacking energy: -151.227 Base-Backbone interact. energy: -1.595 local terms energy: -125.013030 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -429.207918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.207918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.853993 (E_RNA) where: Base-Base interactions energy: -316.415 where: short stacking energy: -128.323 Base-Backbone interact. energy: 2.301 local terms energy: -116.739741 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -28.044 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -405.049250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.049250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.368857 (E_RNA) where: Base-Base interactions energy: -273.264 where: short stacking energy: -134.994 Base-Backbone interact. energy: 0.482 local terms energy: -137.586919 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -584.444463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291335 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.205 local terms energy: -164.407519 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.847 (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: 105 Temperature: 0.950000 Total energy: -570.724191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985404 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -167.426 Base-Backbone interact. energy: -1.809 local terms energy: -170.968258 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -530.440624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609146 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -154.908 Base-Backbone interact. energy: -1.179 local terms energy: -157.397278 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -34.282 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -535.868674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600570 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.691 local terms energy: -160.790875 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -529.054271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.054271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.932132 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.691 local terms energy: -149.409655 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -508.404209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122744 (E_RNA) where: Base-Base interactions energy: -357.894 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.274 local terms energy: -151.954387 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -40.982 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -489.968821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.968821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.133413 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.336 local terms energy: -148.432532 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -33.651 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -473.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.249082 (E_RNA) where: Base-Base interactions energy: -339.007 where: short stacking energy: -132.217 Base-Backbone interact. energy: 0.044 local terms energy: -136.286301 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.025 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -457.450672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.343452 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -132.030 Base-Backbone interact. energy: 0.535 local terms energy: -126.279490 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.915 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -392.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.969887 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -121.142 Base-Backbone interact. energy: 3.621 local terms energy: -116.391821 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -582.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059125 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.392 local terms energy: -173.546085 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 1.519 (S_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: 106 Temperature: 0.950000 Total energy: -572.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409209 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -170.999 Base-Backbone interact. energy: -1.121 local terms energy: -163.827024 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -555.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481551 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -164.099 Base-Backbone interact. energy: -2.067 local terms energy: -162.191164 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -41.814 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -503.149233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.149233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.597531 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -154.887 Base-Backbone interact. energy: -1.865 local terms energy: -139.679890 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 2.448 (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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -521.310832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.310832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730845 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -156.199 Base-Backbone interact. energy: 0.737 local terms energy: -153.080643 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -40.568 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -506.915394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751023 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.254 local terms energy: -135.668587 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.565 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -481.994859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.994859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.049582 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -144.725 Base-Backbone interact. energy: -1.195 local terms energy: -136.975924 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -31.588 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -469.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938019 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.711 local terms energy: -127.151881 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -26.857 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -472.786453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.862303 (E_RNA) where: Base-Base interactions energy: -332.574 where: short stacking energy: -145.086 Base-Backbone interact. energy: -2.042 local terms energy: -142.245928 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.471 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -410.244283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.244283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.836373 (E_RNA) where: Base-Base interactions energy: -301.683 where: short stacking energy: -106.879 Base-Backbone interact. energy: -1.706 local terms energy: -107.447096 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -21.409 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -574.459766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485345 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -170.153 Base-Backbone interact. energy: -2.030 local terms energy: -167.385543 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -45.890 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -582.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254977 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.438 local terms energy: -167.721250 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -41.273 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -546.499989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.499989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449480 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.825 local terms energy: -159.114713 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -42.001 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -523.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662879 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.567 local terms energy: -139.060103 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -505.926652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800286 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -160.120 Base-Backbone interact. energy: -1.313 local terms energy: -139.746342 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -37.181 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -503.420938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.420938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.949972 (E_RNA) where: Base-Base interactions energy: -367.357 where: short stacking energy: -153.582 Base-Backbone interact. energy: 3.079 local terms energy: -139.672680 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.946 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -492.348750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619929 (E_RNA) where: Base-Base interactions energy: -343.506 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.638 local terms energy: -150.475535 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.178 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -471.494499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868078 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.298 local terms energy: -141.013368 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -32.846 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -472.720782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.720782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955800 (E_RNA) where: Base-Base interactions energy: -337.067 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.176 local terms energy: -136.713297 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -35.980 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -451.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394137 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -125.513 Base-Backbone interact. energy: -0.492 local terms energy: -121.147364 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.886 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -592.326185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606418 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -168.282 Base-Backbone interact. energy: -1.498 local terms energy: -166.151561 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -568.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885569 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -174.683 Base-Backbone interact. energy: -1.295 local terms energy: -170.297794 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.020 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -556.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093864 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.410 local terms energy: -158.804860 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.505 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821558 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -155.115 Base-Backbone interact. energy: 0.664 local terms energy: -159.971129 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -510.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902054 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -148.170 Base-Backbone interact. energy: -1.547 local terms energy: -146.249160 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -477.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279104 (E_RNA) where: Base-Base interactions energy: -336.657 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.996 local terms energy: -142.626880 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -32.255 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -469.687190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.687190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.380945 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.982 local terms energy: -138.603281 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.202 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -451.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.870673 (E_RNA) where: Base-Base interactions energy: -321.927 where: short stacking energy: -133.875 Base-Backbone interact. energy: -1.413 local terms energy: -130.531189 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -31.351 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -444.575043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.575043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.954080 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -120.048 Base-Backbone interact. energy: 0.360 local terms energy: -114.661790 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -24.309 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -454.364760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.364760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.250384 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -119.691 Base-Backbone interact. energy: 0.551 local terms energy: -127.190987 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -584.726858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368171 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -172.791 Base-Backbone interact. energy: 0.035 local terms energy: -163.512474 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.165 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -551.869870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637915 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.321 local terms energy: -158.680662 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -539.742760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806155 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -163.212 Base-Backbone interact. energy: 0.404 local terms energy: -166.827461 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -41.523 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -533.563119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.563119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947722 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -165.248 Base-Backbone interact. energy: -1.762 local terms energy: -163.047839 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -537.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.472717 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -180.918 Base-Backbone interact. energy: -1.005 local terms energy: -148.022349 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -504.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975102 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -150.265 Base-Backbone interact. energy: -1.576 local terms energy: -152.899368 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -41.397 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -486.732266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981511 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.516 local terms energy: -141.885632 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.951 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -462.575954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439745 (E_RNA) where: Base-Base interactions energy: -319.973 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.538 local terms energy: -142.928423 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -36.109 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -429.360432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.360432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.914362 (E_RNA) where: Base-Base interactions energy: -291.706 where: short stacking energy: -117.238 Base-Backbone interact. energy: -1.508 local terms energy: -138.701176 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -27.501 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -430.965993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.528335 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -128.551 Base-Backbone interact. energy: 0.658 local terms energy: -117.889684 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -28.327 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -580.286328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797207 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -165.159 Base-Backbone interact. energy: 1.462 local terms energy: -163.924551 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -556.598828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749234 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.329 local terms energy: -170.396498 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.193 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -553.080293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354676 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -171.817 Base-Backbone interact. energy: -1.860 local terms energy: -166.862225 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -527.771648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165865 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -167.035 Base-Backbone interact. energy: 0.606 local terms energy: -148.026964 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -501.578792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647015 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -150.470 Base-Backbone interact. energy: -1.478 local terms energy: -142.782012 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -511.587568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751069 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.264 local terms energy: -153.664903 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -40.838 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.793296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270721 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -142.321 Base-Backbone interact. energy: -1.936 local terms energy: -152.904490 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. 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: -450.003112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.003112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047393 (E_RNA) where: Base-Base interactions energy: -336.168 where: short stacking energy: -132.763 Base-Backbone interact. energy: 4.532 local terms energy: -119.411758 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -31.572 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -425.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.203902 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.913 local terms energy: -126.902518 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -447.039031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.395307 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.578 local terms energy: -125.850772 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -27.649 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -582.048815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769489 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -173.903 Base-Backbone interact. energy: -1.901 local terms energy: -157.020963 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -36.671 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -570.428117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751131 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -171.050 Base-Backbone interact. energy: -1.079 local terms energy: -172.758030 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -44.357 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -540.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934725 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.767 local terms energy: -156.090104 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -38.635 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -526.511041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856721 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.652 local terms energy: -146.800341 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -43.322 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -521.583557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.043102 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.663 local terms energy: -169.444498 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -41.197 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -493.238946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893112 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -147.164 Base-Backbone interact. energy: -1.509 local terms energy: -149.231854 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -469.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.549511 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -133.902 Base-Backbone interact. energy: 3.878 local terms energy: -133.528026 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -34.041 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -441.379254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.379254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721708 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.576 local terms energy: -133.466810 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -27.681 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -450.902193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.902193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739696 (E_RNA) where: Base-Base interactions energy: -321.151 where: short stacking energy: -118.658 Base-Backbone interact. energy: -3.505 local terms energy: -127.083625 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -26.339 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -467.453411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.270941 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -140.264 Base-Backbone interact. energy: -1.444 local terms energy: -142.676151 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -35.434 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -585.770153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310176 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -168.563 Base-Backbone interact. energy: -1.541 local terms energy: -166.422016 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -40.813 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -575.928111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961111 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -174.083 Base-Backbone interact. energy: -2.160 local terms energy: -172.427665 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -44.151 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -552.777314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430610 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.576 local terms energy: -169.004921 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.649 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -515.613590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265141 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.492 local terms energy: -150.726787 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -42.277 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -540.794765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187176 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.878 local terms energy: -154.402582 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -505.095960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493564 (E_RNA) where: Base-Base interactions energy: -355.748 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.690 local terms energy: -151.056012 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -35.073 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -457.030816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.260277 (E_RNA) where: Base-Base interactions energy: -331.363 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.562 local terms energy: -127.334780 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -30.610 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -478.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.484263 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.798 local terms energy: -139.588408 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -37.203 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -442.823623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.823623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897748 (E_RNA) where: Base-Base interactions energy: -312.861 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.118 local terms energy: -135.154536 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -477.374321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.523174 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.535 local terms energy: -137.499175 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -35.314 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -571.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507573 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.343 local terms energy: -155.878689 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.609 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -564.811305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335722 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -171.837 Base-Backbone interact. energy: -1.223 local terms energy: -165.499893 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.404 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -546.821423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553628 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -172.215 Base-Backbone interact. energy: -1.122 local terms energy: -156.172248 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.000 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -538.409734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558283 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.276 local terms energy: -150.926321 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -37.017 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -512.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.337390 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -148.798 Base-Backbone interact. energy: -1.107 local terms energy: -153.232681 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.675 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -518.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133572 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -161.647 Base-Backbone interact. energy: -2.383 local terms energy: -151.532265 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -454.400879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.400879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942191 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.037 local terms energy: -123.785929 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -33.547 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -476.489307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.489307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227639 (E_RNA) where: Base-Base interactions energy: -348.065 where: short stacking energy: -138.311 Base-Backbone interact. energy: 1.132 local terms energy: -131.294608 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -30.305 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -484.202990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775695 (E_RNA) where: Base-Base interactions energy: -343.781 where: short stacking energy: -146.140 Base-Backbone interact. energy: -1.021 local terms energy: -141.973500 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -459.556922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.960022 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.022 local terms energy: -132.794866 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -29.727 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -584.428222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038250 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.509 local terms energy: -163.236954 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -573.389623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.389623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549440 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.711 local terms energy: -167.924072 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -45.219 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -546.885101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605960 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -171.463 Base-Backbone interact. energy: -1.770 local terms energy: -164.587289 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.550 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -554.096495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298543 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -169.009 Base-Backbone interact. energy: -1.424 local terms energy: -169.498581 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -44.730 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -518.940409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.739404 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -154.048 Base-Backbone interact. energy: 0.051 local terms energy: -146.450759 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -502.052312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.575304 (E_RNA) where: Base-Base interactions energy: -354.808 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.253 local terms energy: -149.514427 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -34.824 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -495.891441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.891441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561418 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -143.311 Base-Backbone interact. energy: -1.020 local terms energy: -144.944378 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -32.434 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -447.023500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.023500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.007253 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.290 local terms energy: -132.184196 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -28.836 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -450.183910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.535949 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -120.875 Base-Backbone interact. energy: -1.178 local terms energy: -119.633816 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -20.777 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -426.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.130748 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.369 local terms energy: -124.425832 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 3.403 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -579.426280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068085 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.481 local terms energy: -169.352036 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -43.612 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -573.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382111 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -182.786 Base-Backbone interact. energy: -0.321 local terms energy: -168.669269 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.602 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -569.652642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270336 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.521 local terms energy: -171.164480 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -554.913979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830008 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -158.861 Base-Backbone interact. energy: -1.289 local terms energy: -165.767256 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -41.464 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -523.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940758 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -168.620 Base-Backbone interact. energy: 1.627 local terms energy: -139.616575 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -37.584 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -495.774739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.774739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711429 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.452 local terms energy: -124.121871 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -30.645 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -474.432369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.432369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.328511 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -150.765 Base-Backbone interact. energy: -1.347 local terms energy: -144.387522 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.358 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -458.446274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.446274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160964 (E_RNA) where: Base-Base interactions energy: -321.691 where: short stacking energy: -122.799 Base-Backbone interact. energy: -1.127 local terms energy: -137.342860 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -28.678 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -445.436708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.276368 (E_RNA) where: Base-Base interactions energy: -316.254 where: short stacking energy: -131.983 Base-Backbone interact. energy: -1.520 local terms energy: -128.502897 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -33.441 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -395.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354086 (E_RNA) where: Base-Base interactions energy: -290.372 where: short stacking energy: -112.812 Base-Backbone interact. energy: -1.635 local terms energy: -107.347809 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -21.300 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -583.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629854 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -173.101 Base-Backbone interact. energy: 0.240 local terms energy: -167.962721 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.953 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -560.252086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514956 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -176.242 Base-Backbone interact. energy: -1.047 local terms energy: -156.794795 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.166 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -557.415998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893934 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.270 local terms energy: -162.975073 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.070 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: 116 Temperature: 1.050000 Total energy: -533.606340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503155 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -151.580 Base-Backbone interact. energy: -1.403 local terms energy: -162.576897 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.530 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -522.982801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081541 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.589 local terms energy: -157.968995 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -35.804 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -526.805658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421976 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.837 local terms energy: -147.159117 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -41.028 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -466.814925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.814925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.215928 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -130.827 Base-Backbone interact. energy: 2.745 local terms energy: -135.344699 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -460.221864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.461453 (E_RNA) where: Base-Base interactions energy: -328.450 where: short stacking energy: -148.321 Base-Backbone interact. energy: -2.417 local terms energy: -131.594799 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -468.561397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.667109 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.609 local terms energy: -125.935356 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -36.178 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -411.008833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367619 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.041 local terms energy: -128.716007 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -33.624 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: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -586.244392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543871 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -171.115 Base-Backbone interact. energy: -2.015 local terms energy: -166.881992 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -44.172 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598053 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.235 local terms energy: -171.779978 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -557.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526575 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -166.381 Base-Backbone interact. energy: -1.942 local terms energy: -168.358176 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.836 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -541.423163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297333 (E_RNA) where: Base-Base interactions energy: -381.854 where: short stacking energy: -154.245 Base-Backbone interact. energy: -2.047 local terms energy: -159.396372 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -40.175 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -516.760246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038899 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.643 local terms energy: -147.431986 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.118 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -520.507842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.507842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.730454 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.199 local terms energy: -157.056780 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -43.853 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -497.264480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987499 (E_RNA) where: Base-Base interactions energy: -357.339 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.273 local terms energy: -140.920985 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -44.864 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -486.359375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.359375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.122178 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.506 local terms energy: -137.650895 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -434.910058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.910058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.170679 (E_RNA) where: Base-Base interactions energy: -308.027 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.846 local terms energy: -133.297756 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -445.084972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.084972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958091 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.845 local terms energy: -119.964769 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -579.499901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483566 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.342 local terms energy: -163.086596 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -44.952 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -560.332015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128831 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -177.731 Base-Backbone interact. energy: 0.572 local terms energy: -161.287683 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -535.083915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783594 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.209 local terms energy: -162.478130 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 2.700 (S_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: 118 Temperature: 1.050000 Total energy: -545.071859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812142 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -158.403 Base-Backbone interact. energy: -1.796 local terms energy: -165.863728 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -43.375 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -522.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544106 (E_RNA) where: Base-Base interactions energy: -375.482 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.314 local terms energy: -148.747738 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.882 (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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -515.558820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.558820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.729844 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.968 local terms energy: -141.106571 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.638 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -483.198917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.458860 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.669 local terms energy: -128.220201 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -485.271784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.271784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.086372 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.983 local terms energy: -121.511741 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -39.589 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -487.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.738649 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.607 local terms energy: -149.360581 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -39.332 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -445.673600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.673600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.701965 (E_RNA) where: Base-Base interactions energy: -314.707 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.782 local terms energy: -132.212802 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -39.047 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -579.935840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771345 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -163.882 Base-Backbone interact. energy: -3.221 local terms energy: -166.474490 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -45.241 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -563.619075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479569 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -177.699 Base-Backbone interact. energy: 1.413 local terms energy: -154.429125 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -537.414453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888455 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.447 local terms energy: -157.456851 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -43.764 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -534.889088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475114 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.032 local terms energy: -157.266510 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -45.488 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: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -522.148217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.148217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.459414 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.863 local terms energy: -153.931843 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -34.523 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -515.366839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.366839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639712 (E_RNA) where: Base-Base interactions energy: -361.735 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.961 local terms energy: -153.943241 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -501.354478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.354478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.452708 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.081 local terms energy: -129.487572 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.877 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -473.345930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405845 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -144.565 Base-Backbone interact. energy: 0.061 local terms energy: -122.867591 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -35.431 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -441.787957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.793798 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.794 local terms energy: -116.653277 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 3.006 (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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -430.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.799892 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -124.439 Base-Backbone interact. energy: -1.563 local terms energy: -115.332927 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -576.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772735 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -179.535 Base-Backbone interact. energy: -0.672 local terms energy: -165.754188 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -580.587677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424834 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -161.109 Base-Backbone interact. energy: -1.498 local terms energy: -154.805912 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.335 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -551.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574238 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.048 local terms energy: -162.862096 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.300 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -523.361306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307040 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.096 local terms energy: -156.287233 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 1.946 (S_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: 120 Temperature: 1.100000 Total energy: -529.330896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420480 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.043 local terms energy: -159.534692 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -36.619 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -503.939832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.939832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339103 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -154.336 Base-Backbone interact. energy: 2.975 local terms energy: -133.849506 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.948 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -513.856813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.856813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012923 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -141.609 Base-Backbone interact. energy: -2.039 local terms energy: -142.536318 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -34.677 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -460.984897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.706217 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -130.057 Base-Backbone interact. energy: 0.669 local terms energy: -131.432425 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -461.956737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958775 (E_RNA) where: Base-Base interactions energy: -331.213 where: short stacking energy: -125.505 Base-Backbone interact. energy: -1.316 local terms energy: -130.430237 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -31.539 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -453.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.825481 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -131.415 Base-Backbone interact. energy: -1.414 local terms energy: -142.131144 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -572.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948322 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.783 local terms energy: -164.281992 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.400 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -575.750327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839786 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.868 local terms energy: -172.543372 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -46.614 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -542.597102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.711550 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.412 local terms energy: -165.402405 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -40.924 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -532.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654864 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -155.539 Base-Backbone interact. energy: -1.700 local terms energy: -155.982790 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.652 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -530.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.154005 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.496 local terms energy: -156.359195 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -40.136 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -502.599428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916276 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.758 local terms energy: -131.876260 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -487.022037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193672 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.815 local terms energy: -153.146601 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -456.595741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392473 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -125.983 Base-Backbone interact. energy: 0.446 local terms energy: -139.380595 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -31.270 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -451.533691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.262291 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.834 local terms energy: -132.759253 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -485.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930448 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -134.217 Base-Backbone interact. energy: -1.132 local terms energy: -149.564796 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -571.477664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292741 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -173.491 Base-Backbone interact. energy: -2.195 local terms energy: -178.713345 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -563.779891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998722 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -165.213 Base-Backbone interact. energy: -1.031 local terms energy: -159.978717 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -44.340 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -530.201540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.201540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055458 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -151.876 Base-Backbone interact. energy: -1.310 local terms energy: -154.629707 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.650 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -542.014929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296422 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.910 local terms energy: -159.108776 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -38.809 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -534.267807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621498 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.987 local terms energy: -152.803934 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.257 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -507.901936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737626 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.911 local terms energy: -136.892821 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.305 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -491.166874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.482039 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -156.048 Base-Backbone interact. energy: 0.726 local terms energy: -144.246852 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -37.693 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -467.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342393 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -133.450 Base-Backbone interact. energy: -2.819 local terms energy: -139.092012 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -29.175 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -455.595762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239060 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.469 local terms energy: -133.171631 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -465.077565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033009 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.535 local terms energy: -145.109332 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 3.955 (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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -574.708993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250369 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.679 local terms energy: -172.051747 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.493 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: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -559.051751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237384 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -174.405 Base-Backbone interact. energy: -1.152 local terms energy: -170.102928 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.062 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -557.957235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204490 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.574 local terms energy: -153.665847 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -37.904 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -544.505410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802529 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.776 local terms energy: -163.710889 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -518.551084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.551084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351065 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -156.033 Base-Backbone interact. energy: 0.085 local terms energy: -151.365696 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -506.601569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524052 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -159.128 Base-Backbone interact. energy: -2.045 local terms energy: -150.109810 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -489.329969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714614 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.022 local terms energy: -131.949731 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.338 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -474.958351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.958351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.412063 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.712 local terms energy: -121.746108 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -30.461 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -437.021629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.021629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794450 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.990 local terms energy: -118.916036 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -33.401 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -437.959755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.138026 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.237 local terms energy: -121.059803 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -570.782959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758686 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.455 local terms energy: -168.416993 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.602 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -553.523926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220606 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -173.543 Base-Backbone interact. energy: -1.346 local terms energy: -157.755943 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -43.896 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -557.642141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.010118 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.302 local terms energy: -159.373862 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -38.448 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -538.011176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046537 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.422 local terms energy: -160.030995 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.688 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -507.750179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598112 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.935 local terms energy: -145.422501 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -43.886 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -511.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399721 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.410 local terms energy: -140.372511 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -42.144 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -518.884621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954478 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.935 local terms energy: -162.747428 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -41.876 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: 124 Temperature: 1.250000 Total energy: -462.340250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.340250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.864406 (E_RNA) where: Base-Base interactions energy: -348.671 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.715 local terms energy: -117.907652 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 3.524 (S_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: 124 Temperature: 1.300000 Total energy: -442.955156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.955156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.135915 (E_RNA) where: Base-Base interactions energy: -304.162 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.328 local terms energy: -142.645528 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -453.616823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.616823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413697 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.544 local terms energy: -134.450864 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 3.797 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.479254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906928 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.118 local terms energy: -162.849283 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -47.028 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -561.093603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006251 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.573 local terms energy: -165.116571 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -39.626 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -548.975364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768754 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -173.866 Base-Backbone interact. energy: -1.845 local terms energy: -157.453574 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -45.598 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -508.025704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616274 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.352 local terms energy: -146.276065 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -514.204277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061355 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -159.275 Base-Backbone interact. energy: -1.011 local terms energy: -132.211855 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.691 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -515.026604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.026604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888406 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -158.131 Base-Backbone interact. energy: -1.024 local terms energy: -144.564492 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 2.862 (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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -481.150192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.929961 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.527 local terms energy: -136.885446 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -40.237 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -456.419641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.736507 (E_RNA) where: Base-Base interactions energy: -327.859 where: short stacking energy: -142.389 Base-Backbone interact. energy: 0.303 local terms energy: -129.179557 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -33.158 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -430.183495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.183495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.828508 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.582 local terms energy: -117.393015 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -447.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420989 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -127.602 Base-Backbone interact. energy: -1.311 local terms energy: -135.115190 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -27.302 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -566.221834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620058 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.628 local terms energy: -165.987089 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.258 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -565.851089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.778648 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -166.262 Base-Backbone interact. energy: -1.545 local terms energy: -178.618119 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -45.998 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -537.640374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520497 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -165.218 Base-Backbone interact. energy: -2.373 local terms energy: -159.647822 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -40.410 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -545.849135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326721 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -167.122 Base-Backbone interact. energy: -1.876 local terms energy: -168.918483 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -503.510189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820607 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.453 local terms energy: -146.651702 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -40.845 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -531.753358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.958083 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -159.522 Base-Backbone interact. energy: -1.594 local terms energy: -158.170434 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -42.378 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -470.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099239 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.910 local terms energy: -139.270189 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -29.453 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -495.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.131860 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.348 local terms energy: -147.962785 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -41.522 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -436.018066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.018066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.585012 (E_RNA) where: Base-Base interactions energy: -326.719 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.655 local terms energy: -110.210666 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -30.006 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -451.587117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.587117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.654470 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -134.167 Base-Backbone interact. energy: -1.877 local terms energy: -129.938471 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -580.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121060 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -164.719 Base-Backbone interact. energy: -1.105 local terms energy: -175.662901 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -39.703 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151526 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.865 local terms energy: -176.360356 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.623 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -538.910938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.910938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053173 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.661 local terms energy: -152.380606 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -35.203 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.531924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.531924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929399 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.691 local terms energy: -157.933808 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -44.381 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -507.557898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.775720 (E_RNA) where: Base-Base interactions energy: -361.267 where: short stacking energy: -143.077 Base-Backbone interact. energy: 0.433 local terms energy: -147.942068 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.801 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -512.236790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.236790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326128 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -152.508 Base-Backbone interact. energy: -1.634 local terms energy: -141.525207 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -36.581 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -455.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.634616 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -131.187 Base-Backbone interact. energy: 2.653 local terms energy: -129.828347 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -29.232 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -459.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957946 (E_RNA) where: Base-Base interactions energy: -341.409 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.594 local terms energy: -118.955228 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -30.764 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -479.040738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.040738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089746 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.915 local terms energy: -143.470520 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -30.468 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -436.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.618840 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -130.071 Base-Backbone interact. energy: -1.476 local terms energy: -134.449680 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -29.269 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -571.260734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632017 (E_RNA) where: Base-Base interactions energy: -406.662 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.929 local terms energy: -166.040463 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -44.630 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -559.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873229 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.704 local terms energy: -153.680302 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -43.669 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -537.850677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163339 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.541 local terms energy: -154.266438 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -35.229 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -542.277217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.277217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.800987 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -167.231 Base-Backbone interact. energy: -1.090 local terms energy: -162.252319 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -42.395 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -514.011877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.272199 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -154.620 Base-Backbone interact. energy: 0.741 local terms energy: -150.933749 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -34.385 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -491.714509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420471 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -133.052 Base-Backbone interact. energy: -2.764 local terms energy: -142.855314 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -30.787 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -471.705819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485164 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.436 local terms energy: -143.429542 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -31.868 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -466.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590404 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.444 local terms energy: -124.966748 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -28.420 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -453.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.251094 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -128.123 Base-Backbone interact. energy: 0.096 local terms energy: -128.567385 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -25.155 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -441.860343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.704246 (E_RNA) where: Base-Base interactions energy: -318.255 where: short stacking energy: -140.770 Base-Backbone interact. energy: -2.005 local terms energy: -123.444376 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -37.050 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -566.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274129 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -175.142 Base-Backbone interact. energy: -1.336 local terms energy: -169.335098 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -41.352 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -548.467204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740622 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -149.442 Base-Backbone interact. energy: -1.071 local terms energy: -165.324560 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -559.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957753 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -168.817 Base-Backbone interact. energy: -1.981 local terms energy: -164.430690 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -44.205 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -545.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383465 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -166.766 Base-Backbone interact. energy: 0.674 local terms energy: -153.962929 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -529.129719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626295 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.986 local terms energy: -159.649168 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -490.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119158 (E_RNA) where: Base-Base interactions energy: -350.522 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.009 local terms energy: -141.605625 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -31.241 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -483.910574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.910574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.826764 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -137.386 Base-Backbone interact. energy: -1.623 local terms energy: -146.620270 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -36.711 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -460.447248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.447248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.018068 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -142.298 Base-Backbone interact. energy: -2.030 local terms energy: -125.133824 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -431.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.645549 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -130.802 Base-Backbone interact. energy: -1.756 local terms energy: -124.856513 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -32.283 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -434.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437455 (E_RNA) where: Base-Base interactions energy: -312.778 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.379 local terms energy: -124.281161 where: bonds (distance) C4'-P energy: -4.424 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -31.740 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -571.094322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706640 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -175.701 Base-Backbone interact. energy: -1.882 local terms energy: -163.004347 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -43.834 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -550.695128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326019 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.899 local terms energy: -166.250280 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -547.459628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059668 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -162.907 Base-Backbone interact. energy: -1.149 local terms energy: -158.258249 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.600 (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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -548.747369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687739 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.206 local terms energy: -158.841878 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.982 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -525.835307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856660 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.710 local terms energy: -138.780303 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -501.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.925531 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.418 local terms energy: -145.135538 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.067 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -467.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.140654 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.541 local terms energy: -130.092578 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -465.961708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.961708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130185 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.903 local terms energy: -139.516030 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 4.168 (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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -466.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.506229 (E_RNA) where: Base-Base interactions energy: -333.795 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.184 local terms energy: -134.527185 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -38.844 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -420.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.637815 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -118.250 Base-Backbone interact. energy: 0.656 local terms energy: -117.560919 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.344 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -584.254819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707029 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.333 local terms energy: -173.534916 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -40.108 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -573.002239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881973 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -169.089 Base-Backbone interact. energy: -1.213 local terms energy: -164.031272 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.373 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -540.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202775 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.425 local terms energy: -155.583259 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -35.453 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -543.828950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149072 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -167.124 Base-Backbone interact. energy: 1.065 local terms energy: -154.952713 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.634 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -523.117513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.117513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838644 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -154.776 Base-Backbone interact. energy: -1.177 local terms energy: -136.484208 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.432 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: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -519.307521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.307521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.898209 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -166.072 Base-Backbone interact. energy: 0.116 local terms energy: -148.565224 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.543 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -497.524914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652357 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.480 local terms energy: -150.734049 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -38.473 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: 131 Temperature: 1.250000 Total energy: -439.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357474 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.303 local terms energy: -133.898066 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 2.819 (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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -485.213325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921510 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.137 local terms energy: -140.188638 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -44.599 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -438.129122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.129122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.072114 (E_RNA) where: Base-Base interactions energy: -313.790 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.186 local terms energy: -131.096010 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.941891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.575616 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -172.897 Base-Backbone interact. energy: -1.217 local terms energy: -167.151852 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -41.688 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -553.873261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.873261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792301 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -146.493 Base-Backbone interact. energy: 0.823 local terms energy: -160.950703 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -38.203 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -549.289029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945873 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.171 local terms energy: -163.000650 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -43.859 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -525.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993026 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.590 local terms energy: -146.192221 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -36.909 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -530.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049918 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.819 local terms energy: -159.682974 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -38.760 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -505.684337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.684337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903032 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -145.975 Base-Backbone interact. energy: 0.253 local terms energy: -148.864417 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -31.671 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -461.902608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440173 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.819 local terms energy: -136.239938 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -32.491 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -453.533214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.533214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.295960 (E_RNA) where: Base-Base interactions energy: -319.651 where: short stacking energy: -131.997 Base-Backbone interact. energy: -1.248 local terms energy: -135.397290 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -471.241456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.758764 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -134.943 Base-Backbone interact. energy: -2.121 local terms energy: -139.519719 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.803 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -403.025126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.025126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.023514 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.695 local terms energy: -106.059917 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -22.809 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -586.200992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183434 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -169.701 Base-Backbone interact. energy: -2.156 local terms energy: -171.375723 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.090 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -555.374131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346260 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.168 local terms energy: -159.405274 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -37.747 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -540.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448247 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.311 local terms energy: -161.635190 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.157 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -543.525136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.525136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615946 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.339 local terms energy: -163.266306 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 3.091 (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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -505.061855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932916 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.190 local terms energy: -141.856127 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -32.930 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -479.719063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809377 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -153.266 Base-Backbone interact. energy: -1.585 local terms energy: -145.427765 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -33.693 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -506.630036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.630036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.976979 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.377 local terms energy: -136.285179 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -504.888108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.888108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.945037 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -143.736 Base-Backbone interact. energy: -2.621 local terms energy: -152.697575 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -39.340 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: 133 Temperature: 1.300000 Total energy: -460.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.750803 (E_RNA) where: Base-Base interactions energy: -329.742 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.446 local terms energy: -131.562270 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -415.804194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.804194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.363806 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -109.225 Base-Backbone interact. energy: 0.145 local terms energy: -126.105246 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -21.496 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -581.052871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037450 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -175.021 Base-Backbone interact. energy: -1.861 local terms energy: -159.072106 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -41.429 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -565.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909398 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -165.976 Base-Backbone interact. energy: -1.380 local terms energy: -166.359371 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.114 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -544.537963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718429 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.771 local terms energy: -170.555527 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -536.819947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.819947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660686 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -160.074 Base-Backbone interact. energy: -1.314 local terms energy: -144.965653 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.441 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -496.167777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.762637 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -142.152 Base-Backbone interact. energy: -2.811 local terms energy: -147.332402 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -509.379759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380572 (E_RNA) where: Base-Base interactions energy: -355.460 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.755 local terms energy: -154.164873 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -39.381 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -515.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459159 (E_RNA) where: Base-Base interactions energy: -365.386 where: short stacking energy: -143.157 Base-Backbone interact. energy: -1.463 local terms energy: -149.610465 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -38.797 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -501.972197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.027629 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.022 local terms energy: -143.307888 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -41.941 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -485.653116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729383 (E_RNA) where: Base-Base interactions energy: -343.169 where: short stacking energy: -152.376 Base-Backbone interact. energy: 0.199 local terms energy: -147.760285 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -43.982 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -387.663727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.663727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.729686 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.569 local terms energy: -108.792936 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -590.251323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891447 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.975 local terms energy: -164.099794 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -566.097976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747361 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.931 local terms energy: -160.289953 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -548.484486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103873 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.607 local terms energy: -166.726866 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.604 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -534.186734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146637 (E_RNA) where: Base-Base interactions energy: -376.094 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.591 local terms energy: -160.461613 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 2.960 (S_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: 135 Temperature: 1.100000 Total energy: -499.377503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716104 (E_RNA) where: Base-Base interactions energy: -349.364 where: short stacking energy: -143.092 Base-Backbone interact. energy: -1.209 local terms energy: -150.143233 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.858 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -508.773177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.773177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748263 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.132 local terms energy: -137.386124 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -39.038 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -511.092227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.610518 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.447 local terms energy: -137.094056 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -40.200 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -464.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918552 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -135.978 Base-Backbone interact. energy: 0.099 local terms energy: -133.738693 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -32.097 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -449.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208868 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -131.258 Base-Backbone interact. energy: -0.189 local terms energy: -123.105699 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -26.662 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -389.521555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.746548 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.434 local terms energy: -122.304634 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -574.708554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666518 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -175.726 Base-Backbone interact. energy: 0.794 local terms energy: -171.386759 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -559.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135253 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.824 local terms energy: -157.432076 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -549.107570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441390 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -170.769 Base-Backbone interact. energy: -2.439 local terms energy: -163.135531 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -531.949765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.949765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761452 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -136.262 Base-Backbone interact. energy: -1.707 local terms energy: -150.733777 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.229470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037789 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.111 local terms energy: -168.338252 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -41.674 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -482.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396940 (E_RNA) where: Base-Base interactions energy: -354.516 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.563 local terms energy: -128.317768 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -497.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205855 (E_RNA) where: Base-Base interactions energy: -355.787 where: short stacking energy: -148.344 Base-Backbone interact. energy: -1.503 local terms energy: -142.916209 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.087 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -460.407693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188807 (E_RNA) where: Base-Base interactions energy: -333.482 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.224 local terms energy: -128.482393 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.801 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -461.584765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.987865 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.432 local terms energy: -124.548206 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -395.110387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.110387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.014881 (E_RNA) where: Base-Base interactions energy: -282.944 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.044 local terms energy: -117.026217 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -581.559970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294745 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -184.193 Base-Backbone interact. energy: -1.648 local terms energy: -175.191685 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -562.353294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393249 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -170.202 Base-Backbone interact. energy: 0.311 local terms energy: -159.626367 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -43.880 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -556.029557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.029557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656390 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.163 local terms energy: -162.816559 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -542.264040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548204 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.668 local terms energy: -149.384014 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.958 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -517.088906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.817758 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.892 local terms energy: -152.431750 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -34.152 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -516.934685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093980 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.087 local terms energy: -151.488396 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.733 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -474.697951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.697951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.092552 (E_RNA) where: Base-Base interactions energy: -329.925 where: short stacking energy: -130.820 Base-Backbone interact. energy: -1.264 local terms energy: -143.903406 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -455.696241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.696241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.768899 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.131 local terms energy: -129.352421 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -31.883 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -464.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702274 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.398 local terms energy: -128.579326 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -31.815 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -375.212316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.212316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775207 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.953 local terms energy: -101.152547 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -15.804 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -574.896176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013229 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -187.429 Base-Backbone interact. energy: -0.653 local terms energy: -163.928523 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -41.345 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -563.909518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551795 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -170.181 Base-Backbone interact. energy: -2.070 local terms energy: -162.300315 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.242 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: 138 Temperature: 1.000000 Total energy: -563.617904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928629 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -161.782 Base-Backbone interact. energy: -1.025 local terms energy: -172.836941 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -47.110 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -532.252517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512351 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.756 local terms energy: -142.367125 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -36.064 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -538.224235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.224235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535214 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -174.788 Base-Backbone interact. energy: -1.047 local terms energy: -158.604960 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -517.113174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.113174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194710 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -153.533 Base-Backbone interact. energy: -1.583 local terms energy: -150.641553 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -40.031 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -463.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.505852 (E_RNA) where: Base-Base interactions energy: -320.370 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.250 local terms energy: -145.885210 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 3.501 (S_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: 138 Temperature: 1.250000 Total energy: -478.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561355 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.147 local terms energy: -131.629717 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.789 (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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -432.345821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.345821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.863315 (E_RNA) where: Base-Base interactions energy: -316.645 where: short stacking energy: -125.281 Base-Backbone interact. energy: -1.652 local terms energy: -119.565548 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -31.265 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: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -447.749548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.749548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.487112 (E_RNA) where: Base-Base interactions energy: -336.483 where: short stacking energy: -142.791 Base-Backbone interact. energy: -1.234 local terms energy: -111.769839 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -34.653 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -571.823791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765929 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.891 local terms energy: -174.635694 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.275 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -561.256332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953846 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.172 local terms energy: -169.155049 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -39.535 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -561.689720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613763 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.898 local terms energy: -155.354934 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.538 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -551.628162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921992 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.584 local terms energy: -157.000621 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -42.255 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -542.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368786 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.452 local terms energy: -156.609873 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -43.379 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -505.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689069 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.964 local terms energy: -137.349396 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.480 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -493.774540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368331 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -148.321 Base-Backbone interact. energy: -2.011 local terms energy: -127.060179 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -36.644 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -459.003470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400266 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -142.696 Base-Backbone interact. energy: -1.204 local terms energy: -126.747951 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.397 (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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -425.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.857922 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -112.018 Base-Backbone interact. energy: 0.251 local terms energy: -140.939439 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -30.860 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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -437.723198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.723198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.738622 (E_RNA) where: Base-Base interactions energy: -317.800 where: short stacking energy: -131.946 Base-Backbone interact. energy: 1.060 local terms energy: -122.999162 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -25.061 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: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -576.910917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004306 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -170.181 Base-Backbone interact. energy: -1.824 local terms energy: -160.237759 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.640 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -570.199570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264895 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.012 local terms energy: -175.663466 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.341 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -558.507468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706712 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -165.517 Base-Backbone interact. energy: -1.446 local terms energy: -152.620612 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.006 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -556.612292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229496 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.318 local terms energy: -160.541328 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -36.060 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: 140 Temperature: 1.100000 Total energy: -533.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633419 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -156.222 Base-Backbone interact. energy: 1.722 local terms energy: -150.008415 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -496.610861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797161 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -153.543 Base-Backbone interact. energy: -1.336 local terms energy: -143.208210 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.309 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -486.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592547 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.508 local terms energy: -137.983872 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -470.183834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.183834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994046 (E_RNA) where: Base-Base interactions energy: -336.472 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.472 local terms energy: -134.050878 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.435 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -452.157517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.157517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059800 (E_RNA) where: Base-Base interactions energy: -325.556 where: short stacking energy: -127.414 Base-Backbone interact. energy: 7.909 local terms energy: -136.412561 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -25.345 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -442.312213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.068286 (E_RNA) where: Base-Base interactions energy: -313.867 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.969 local terms energy: -129.232771 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -31.857 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -572.882060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115595 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.076 local terms energy: -167.626229 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -564.602558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579409 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -166.349 Base-Backbone interact. energy: -1.491 local terms energy: -161.159053 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -40.732 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -552.557748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912936 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.520 local terms energy: -163.423908 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -44.052 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -538.961941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.961941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043697 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.454 local terms energy: -156.867671 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.680 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -529.643490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619302 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.628 local terms energy: -158.111574 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -46.555 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -484.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.601441 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.734 local terms energy: -140.567644 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -477.454925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.454925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.419981 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.774 local terms energy: -145.582780 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -30.134 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -471.806165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349742 (E_RNA) where: Base-Base interactions energy: -318.960 where: short stacking energy: -136.764 Base-Backbone interact. energy: 1.130 local terms energy: -155.519184 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -485.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842197 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.377 local terms energy: -144.188149 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -407.136339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.136339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704929 (E_RNA) where: Base-Base interactions energy: -291.384 where: short stacking energy: -117.385 Base-Backbone interact. energy: -1.444 local terms energy: -115.877402 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -18.277 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -581.908378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289024 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -172.377 Base-Backbone interact. energy: -1.095 local terms energy: -176.242471 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.502 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -559.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141941 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.857 local terms energy: -151.537594 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -41.079 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -550.743892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151366 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -160.409 Base-Backbone interact. energy: -1.352 local terms energy: -167.604508 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.007 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -552.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536225 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -172.109 Base-Backbone interact. energy: -1.236 local terms energy: -158.784392 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -40.675 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -518.017360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818613 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.557 local terms energy: -145.237367 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -510.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372967 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.296 local terms energy: -149.012462 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.065 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -500.795248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.925793 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -144.124 Base-Backbone interact. energy: -3.759 local terms energy: -137.470911 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -34.951 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -441.583071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.583071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.001258 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -124.971 Base-Backbone interact. energy: -1.304 local terms energy: -120.676687 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -449.435882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.435882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.000230 (E_RNA) where: Base-Base interactions energy: -312.967 where: short stacking energy: -134.096 Base-Backbone interact. energy: 1.673 local terms energy: -140.706533 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -30.270 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -445.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200134 (E_RNA) where: Base-Base interactions energy: -324.712 where: short stacking energy: -130.880 Base-Backbone interact. energy: 1.740 local terms energy: -125.227960 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -34.720 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -571.502000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763917 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.984 local terms energy: -175.670430 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -556.883226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.883226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.633516 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.715 local terms energy: -160.181635 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 1.750 (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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -558.355695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277970 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -155.661 Base-Backbone interact. energy: -1.256 local terms energy: -170.355666 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -543.952904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052186 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.082 local terms energy: -159.169894 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.196 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -534.195516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005484 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -157.491 Base-Backbone interact. energy: -1.044 local terms energy: -157.451408 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -41.496 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: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -508.855507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437829 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.628 local terms energy: -149.516393 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -40.359 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -482.785546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525678 (E_RNA) where: Base-Base interactions energy: -350.953 where: short stacking energy: -144.913 Base-Backbone interact. energy: 1.337 local terms energy: -134.909016 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -478.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370697 (E_RNA) where: Base-Base interactions energy: -340.572 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.885 local terms energy: -137.914027 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -439.349961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.486594 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.191 local terms energy: -129.852813 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -27.947 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -404.681450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.845865 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.597 local terms energy: -127.533752 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -25.215 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -558.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548094 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -171.689 Base-Backbone interact. energy: -1.781 local terms energy: -158.464620 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -43.389 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -561.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316800 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.184 local terms energy: -163.442241 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -44.572 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -554.990124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962003 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -165.812 Base-Backbone interact. energy: -1.803 local terms energy: -164.387750 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.032 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -532.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469509 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -169.395 Base-Backbone interact. energy: -1.372 local terms energy: -151.868439 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.533 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -536.501802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.501802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652359 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.845 local terms energy: -151.771336 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -44.172 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -490.266233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.266233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308126 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.252 local terms energy: -136.041464 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -28.465 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -480.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819998 (E_RNA) where: Base-Base interactions energy: -350.618 where: short stacking energy: -149.223 Base-Backbone interact. energy: -1.030 local terms energy: -130.172165 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -36.468 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -481.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704739 (E_RNA) where: Base-Base interactions energy: -343.214 where: short stacking energy: -134.131 Base-Backbone interact. energy: 1.362 local terms energy: -140.852583 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -34.246 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -477.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.097817 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.702 local terms energy: -145.413974 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -406.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.114690 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -126.751 Base-Backbone interact. energy: 0.752 local terms energy: -127.447766 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 2.963 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -580.675764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382961 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -169.621 Base-Backbone interact. energy: 0.552 local terms energy: -172.392596 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.393 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: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -555.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736600 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.948 local terms energy: -154.599497 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -38.226 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -548.406256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613370 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.749 local terms energy: -165.228643 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -41.104 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -548.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.968901 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -158.328 Base-Backbone interact. energy: -1.421 local terms energy: -161.172321 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.424 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -535.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875830 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -164.015 Base-Backbone interact. energy: -1.413 local terms energy: -152.823772 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458673 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -152.973 Base-Backbone interact. energy: -1.082 local terms energy: -140.644373 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -30.030 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -490.401285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.401285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242827 (E_RNA) where: Base-Base interactions energy: -347.578 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.843 local terms energy: -143.821400 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -34.143 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: 145 Temperature: 1.250000 Total energy: -494.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176349 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -142.439 Base-Backbone interact. energy: 0.204 local terms energy: -150.707548 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -37.308 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -441.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.927052 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -125.427 Base-Backbone interact. energy: -1.225 local terms energy: -113.304006 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -32.122 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -425.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.637445 (E_RNA) where: Base-Base interactions energy: -302.727 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.131 local terms energy: -125.778988 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.984 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -567.433014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762559 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.486 local terms energy: -160.383336 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -42.209 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -576.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146665 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.498 local terms energy: -166.988454 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -41.270 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.550417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098196 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.101 local terms energy: -164.100912 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -546.707528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107895 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -169.777 Base-Backbone interact. energy: -1.445 local terms energy: -168.271581 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 1.400 (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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.796115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.771011 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -170.485 Base-Backbone interact. energy: 1.032 local terms energy: -153.777420 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.636 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -495.578980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041522 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -148.964 Base-Backbone interact. energy: -1.736 local terms energy: -145.377939 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -34.527 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -509.336492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729900 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -161.990 Base-Backbone interact. energy: -1.130 local terms energy: -138.996130 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -36.146 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -501.337694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909379 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.353 local terms energy: -143.692990 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -36.399 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -456.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522962 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.741 local terms energy: -126.059897 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -37.553 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -453.378368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.378368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984802 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.378 local terms energy: -140.796688 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 6.606 (S_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: 147 Temperature: 0.900000 Total energy: -561.684573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714345 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.408 local terms energy: -166.144691 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.693 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -573.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637147 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.146 local terms energy: -172.456468 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -38.690 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -551.219914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677020 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -172.435 Base-Backbone interact. energy: -2.134 local terms energy: -160.048947 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -47.322 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -547.242725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.242725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757252 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.423 local terms energy: -154.340803 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -42.335 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -528.784929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.784929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481785 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -161.532 Base-Backbone interact. energy: -1.392 local terms energy: -153.598522 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -41.429 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -521.149313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826365 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -152.656 Base-Backbone interact. energy: -1.028 local terms energy: -150.182231 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.722 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -490.387202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562709 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.235 local terms energy: -152.692143 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -35.565 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -473.147118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159030 (E_RNA) where: Base-Base interactions energy: -325.417 where: short stacking energy: -126.736 Base-Backbone interact. energy: -1.150 local terms energy: -147.591943 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -32.286 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -475.366336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.366336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.032443 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -143.406 Base-Backbone interact. energy: -1.006 local terms energy: -134.436182 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -437.376832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.376832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813352 (E_RNA) where: Base-Base interactions energy: -319.562 where: short stacking energy: -131.802 Base-Backbone interact. energy: -1.368 local terms energy: -121.882799 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -574.850988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963311 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.075 local terms energy: -171.870356 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -557.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933202 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.066 local terms energy: -164.319888 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.443 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -566.325122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112180 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -186.443 Base-Backbone interact. energy: -1.403 local terms energy: -163.513290 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 2.787 (S_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: 148 Temperature: 1.050000 Total energy: -541.426384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.426384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249470 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.995 local terms energy: -161.060747 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.771 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -520.335402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.652147 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.972 local terms energy: -139.835387 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.513 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -509.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.915437 (E_RNA) where: Base-Base interactions energy: -358.705 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.590 local terms energy: -152.621140 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 2.774 (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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -494.655139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590296 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.194 local terms energy: -144.191080 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 1.935 (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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -476.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056042 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -139.370 Base-Backbone interact. energy: -1.120 local terms energy: -130.404729 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -437.588934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.588934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088889 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.396 local terms energy: -113.750512 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 3.500 (S_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: 148 Temperature: 1.350000 Total energy: -473.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206423 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -136.579 Base-Backbone interact. energy: -2.121 local terms energy: -131.188117 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -30.511 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -566.309264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568504 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -179.620 Base-Backbone interact. energy: -0.212 local terms energy: -169.329831 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -44.535 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -573.997731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017697 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.221 local terms energy: -166.002840 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -45.105 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -552.340622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914753 (E_RNA) where: Base-Base interactions energy: -381.672 where: short stacking energy: -168.339 Base-Backbone interact. energy: -1.484 local terms energy: -172.758316 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 3.574 (S_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: 149 Temperature: 1.050000 Total energy: -532.869283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.869283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822050 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -161.951 Base-Backbone interact. energy: 0.132 local terms energy: -151.217921 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -45.566 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -508.202700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325930 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -157.700 Base-Backbone interact. energy: -1.061 local terms energy: -156.002723 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -36.551 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -520.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663790 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.725 local terms energy: -144.784844 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -39.717 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -487.704003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.704003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400851 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.827 local terms energy: -145.216428 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -36.755 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -472.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998002 (E_RNA) where: Base-Base interactions energy: -337.932 where: short stacking energy: -138.711 Base-Backbone interact. energy: -1.280 local terms energy: -136.785649 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.218 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -439.399088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688982 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.132 local terms energy: -126.788494 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.456 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -447.235229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.235229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.453471 (E_RNA) where: Base-Base interactions energy: -325.553 where: short stacking energy: -136.052 Base-Backbone interact. energy: -1.629 local terms energy: -121.271609 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -24.840 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: 150 Temperature: 0.900000 Total energy: -570.230602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814905 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -167.165 Base-Backbone interact. energy: -1.814 local terms energy: -170.451139 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -43.913 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -552.874156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056189 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -169.301 Base-Backbone interact. energy: -1.253 local terms energy: -156.011148 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -558.554981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.919249 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -159.433 Base-Backbone interact. energy: -2.338 local terms energy: -161.135925 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -44.137 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -534.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.361298 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.476 local terms energy: -153.545242 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.407 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -530.120631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217917 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.269 local terms energy: -156.440296 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -41.726 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -525.855197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.096885 (E_RNA) where: Base-Base interactions energy: -381.171 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.789 local terms energy: -145.137212 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.892 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -492.329295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218866 (E_RNA) where: Base-Base interactions energy: -358.632 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.155 local terms energy: -135.431955 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -33.741 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -470.737889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.737889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757474 (E_RNA) where: Base-Base interactions energy: -327.084 where: short stacking energy: -140.644 Base-Backbone interact. energy: -1.458 local terms energy: -144.215312 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -433.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.516766 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -125.965 Base-Backbone interact. energy: -0.836 local terms energy: -113.599707 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -27.026 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -460.800641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.800641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594162 (E_RNA) where: Base-Base interactions energy: -335.071 where: short stacking energy: -141.964 Base-Backbone interact. energy: 1.571 local terms energy: -129.093941 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -26.262 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -584.409663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.409663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889288 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.672 local terms energy: -174.523783 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -549.773790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129333 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.247 local terms energy: -156.166905 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -38.021 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -564.061566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643210 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.299 local terms energy: -157.442169 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -44.420 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -540.507227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783533 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.837 local terms energy: -148.114782 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.211 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -520.629472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.629472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107134 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.654 local terms energy: -144.896522 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.000 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -516.959202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554698 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.012 local terms energy: -141.364779 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -43.438 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -503.407077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.044690 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -153.876 Base-Backbone interact. energy: -1.664 local terms energy: -139.587616 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.399 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -447.333538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.493732 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.724 local terms energy: -127.716013 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -33.025 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -435.837601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.837601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.446159 (E_RNA) where: Base-Base interactions energy: -300.261 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.161 local terms energy: -136.024602 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -32.334 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -457.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.354637 (E_RNA) where: Base-Base interactions energy: -332.638 where: short stacking energy: -132.265 Base-Backbone interact. energy: -1.521 local terms energy: -124.195790 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -577.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919439 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -163.801 Base-Backbone interact. energy: 0.187 local terms energy: -167.737211 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -554.477669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860459 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.649 local terms energy: -159.971980 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -40.455 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -554.764084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378749 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -159.104 Base-Backbone interact. energy: -1.182 local terms energy: -156.130357 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 1.615 (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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -555.996010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457270 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -160.365 Base-Backbone interact. energy: -1.437 local terms energy: -156.841530 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -38.287 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -527.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013649 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -160.205 Base-Backbone interact. energy: 1.239 local terms energy: -164.689695 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -35.446 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -502.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.003535 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.084 local terms energy: -144.315669 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 1.660 (S_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: -483.163373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.796970 (E_RNA) where: Base-Base interactions energy: -348.449 where: short stacking energy: -144.820 Base-Backbone interact. energy: -1.318 local terms energy: -135.030548 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -31.728 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: 152 Temperature: 1.250000 Total energy: -449.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244728 (E_RNA) where: Base-Base interactions energy: -325.401 where: short stacking energy: -131.668 Base-Backbone interact. energy: -1.010 local terms energy: -126.834051 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -25.153 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -468.933699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.933699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149665 (E_RNA) where: Base-Base interactions energy: -346.833 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.791 local terms energy: -124.525850 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 3.216 (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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -457.527973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.339632 (E_RNA) where: Base-Base interactions energy: -319.971 where: short stacking energy: -143.325 Base-Backbone interact. energy: -1.616 local terms energy: -137.753080 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -29.318 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -564.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602639 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.945 local terms energy: -167.305493 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -38.656 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -553.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535191 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -157.066 Base-Backbone interact. energy: -1.064 local terms energy: -164.075719 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -525.845433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430663 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.586 local terms energy: -151.833924 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -37.833 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -553.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910003 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.270 local terms energy: -161.970920 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -44.934 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -523.818443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294215 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.750 local terms energy: -155.047297 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -37.684 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -498.721654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470650 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.402 local terms energy: -146.684651 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. 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: -496.584238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.584238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083648 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.162 local terms energy: -139.960333 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -480.559307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.559307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528497 (E_RNA) where: Base-Base interactions energy: -345.756 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.685 local terms energy: -135.087385 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.843 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -461.001778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.001778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.555546 (E_RNA) where: Base-Base interactions energy: -340.689 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.759 local terms energy: -124.107480 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 4.554 (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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -472.275315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.081475 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.176 local terms energy: -130.343434 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.406 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -572.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941271 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.767 local terms energy: -158.581321 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -42.984 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -569.204627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787554 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -171.221 Base-Backbone interact. energy: -2.022 local terms energy: -161.111308 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -41.481 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -534.348782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664208 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -152.391 Base-Backbone interact. energy: -3.393 local terms energy: -151.292246 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -40.244 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -542.139049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718567 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.706 local terms energy: -154.281274 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.990 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -527.460416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880345 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.263 local terms energy: -143.402127 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -33.918 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -526.570463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693617 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -165.402 Base-Backbone interact. energy: -1.833 local terms energy: -137.326510 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -39.449 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -496.542435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.542435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963538 (E_RNA) where: Base-Base interactions energy: -358.437 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.528 local terms energy: -139.998470 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.421 (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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -489.889558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058026 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -146.849 Base-Backbone interact. energy: 0.190 local terms energy: -141.124013 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.168 (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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -417.450794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.450794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.036467 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.102 local terms energy: -123.381298 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -21.376 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -463.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.173959 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -131.109 Base-Backbone interact. energy: -1.528 local terms energy: -128.354233 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -577.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266542 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.551 local terms energy: -165.049088 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.683 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -587.400325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492141 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.151 local terms energy: -161.525526 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -539.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598687 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -176.699 Base-Backbone interact. energy: -2.983 local terms energy: -151.762265 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -42.524 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -550.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446840 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.489 local terms energy: -154.230853 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -527.107461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611771 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.933 local terms energy: -142.060328 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.389 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -504.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.876207 (E_RNA) where: Base-Base interactions energy: -358.306 where: short stacking energy: -159.145 Base-Backbone interact. energy: -1.000 local terms energy: -146.570025 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.212 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -501.521990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100551 (E_RNA) where: Base-Base interactions energy: -365.276 where: short stacking energy: -141.711 Base-Backbone interact. energy: -1.434 local terms energy: -136.390276 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.183 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -471.256341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011752 (E_RNA) where: Base-Base interactions energy: -331.444 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.168 local terms energy: -141.399245 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -40.021 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -430.553035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.813712 (E_RNA) where: Base-Base interactions energy: -325.576 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.824 local terms energy: -106.413694 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -440.249469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.249469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.592525 (E_RNA) where: Base-Base interactions energy: -310.646 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.342 local terms energy: -133.605298 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -579.248849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183679 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -179.815 Base-Backbone interact. energy: -1.078 local terms energy: -152.265156 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.394 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -559.913777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486972 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.632 local terms energy: -160.215966 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -550.865992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755395 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -161.937 Base-Backbone interact. energy: -2.025 local terms energy: -155.106821 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -36.545 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -535.056543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.985075 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -161.694 Base-Backbone interact. energy: -1.076 local terms energy: -152.776618 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -44.948 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -527.383134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.383134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938222 (E_RNA) where: Base-Base interactions energy: -372.679 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.470 local terms energy: -155.789644 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -45.920 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.165502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434250 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -164.314 Base-Backbone interact. energy: -1.516 local terms energy: -135.867945 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -531.808002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390014 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -163.579 Base-Backbone interact. energy: -2.010 local terms energy: -155.160167 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -45.150 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -492.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.081015 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -149.211 Base-Backbone interact. energy: -1.752 local terms energy: -130.121027 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.308 (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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -433.594415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.594415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.720740 (E_RNA) where: Base-Base interactions energy: -302.865 where: short stacking energy: -148.789 Base-Backbone interact. energy: -1.432 local terms energy: -132.423819 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.096 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -421.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.052249 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -119.175 Base-Backbone interact. energy: -1.003 local terms energy: -136.967888 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -33.263 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -582.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131632 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -173.273 Base-Backbone interact. energy: 0.845 local terms energy: -161.501449 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.980 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -554.863877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929139 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.128 local terms energy: -155.161507 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -35.894 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -557.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420828 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.766 local terms energy: -161.251580 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -40.396 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -524.589157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.589157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862126 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.595 local terms energy: -158.119004 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -43.355 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: 157 Temperature: 1.100000 Total energy: -524.485088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100873 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -169.226 Base-Backbone interact. energy: 0.368 local terms energy: -155.144572 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.424 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -509.379254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430199 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.307 local terms energy: -151.649012 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.978 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -490.979058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202180 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -145.221 Base-Backbone interact. energy: -1.240 local terms energy: -142.481926 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.318 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -490.669366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.669366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352198 (E_RNA) where: Base-Base interactions energy: -358.104 where: short stacking energy: -141.697 Base-Backbone interact. energy: 0.975 local terms energy: -134.223711 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -32.961 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -441.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.300821 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -138.459 Base-Backbone interact. energy: -1.335 local terms energy: -153.722332 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -40.497 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -431.154827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517551 (E_RNA) where: Base-Base interactions energy: -308.980 where: short stacking energy: -131.917 Base-Backbone interact. energy: 0.359 local terms energy: -123.896389 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.776 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: 158 Temperature: 0.900000 Total energy: -569.630145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577988 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.364 local terms energy: -166.657028 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -37.254 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -558.077348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168391 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -161.358 Base-Backbone interact. energy: -1.472 local terms energy: -160.931124 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -37.432 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -547.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983496 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -165.740 Base-Backbone interact. energy: -3.085 local terms energy: -166.137469 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.358 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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -548.603074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360781 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.112 local terms energy: -153.481404 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -37.564 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: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -523.881081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146335 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.460 local terms energy: -151.845418 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -529.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717499 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.372 local terms energy: -148.328326 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -41.752 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -476.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.757222 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -126.170 Base-Backbone interact. energy: -1.732 local terms energy: -137.247564 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -28.224 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -486.791504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362430 (E_RNA) where: Base-Base interactions energy: -343.748 where: short stacking energy: -139.324 Base-Backbone interact. energy: 0.668 local terms energy: -145.282952 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -31.615 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: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -438.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.728381 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.023 local terms energy: -140.394585 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -398.571571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.571571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.298794 (E_RNA) where: Base-Base interactions energy: -281.863 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.761 local terms energy: -119.674576 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -566.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249947 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -163.091 Base-Backbone interact. energy: -1.155 local terms energy: -171.262656 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -42.971 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: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -551.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729887 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -170.976 Base-Backbone interact. energy: -1.086 local terms energy: -163.526016 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -39.141 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -546.873255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928016 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -164.540 Base-Backbone interact. energy: -1.208 local terms energy: -150.726328 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.101 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -530.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691583 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -157.393 Base-Backbone interact. energy: -1.930 local terms energy: -150.563907 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.661 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141709 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.676 local terms energy: -136.251998 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -41.391 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -508.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084834 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -156.576 Base-Backbone interact. energy: -1.281 local terms energy: -143.407278 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -39.285 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -451.914638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.914638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.778362 (E_RNA) where: Base-Base interactions energy: -323.003 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.311 local terms energy: -130.464678 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -29.469 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -479.706912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.706912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010600 (E_RNA) where: Base-Base interactions energy: -338.918 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.470 local terms energy: -144.623206 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 4.304 (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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -441.287269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.287269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.170606 (E_RNA) where: Base-Base interactions energy: -325.934 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.308 local terms energy: -115.928308 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -23.542 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -398.046327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.046327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.182021 (E_RNA) where: Base-Base interactions energy: -294.644 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.338 local terms energy: -113.200647 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -563.374687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760719 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.921 local terms energy: -166.431580 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -39.443 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -551.917731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420077 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.665 local terms energy: -151.845800 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -43.176 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -543.187493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.832851 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.727 local terms energy: -159.368529 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -34.519 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -521.887377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785011 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.864 local terms energy: -156.554235 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -40.207 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -514.077667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.077667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889091 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.505 local terms energy: -147.313440 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -38.620 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -517.824316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.824316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152506 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -153.416 Base-Backbone interact. energy: -2.645 local terms energy: -151.407377 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -32.888 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -487.058638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.058638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.638777 (E_RNA) where: Base-Base interactions energy: -340.578 where: short stacking energy: -140.766 Base-Backbone interact. energy: -1.268 local terms energy: -145.792209 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -453.109609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.109609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.088107 (E_RNA) where: Base-Base interactions energy: -328.549 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.679 local terms energy: -124.860232 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -427.737187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.737187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.546527 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.476 local terms energy: -129.405914 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -27.971 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -420.850884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.850884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.047087 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.718 local terms energy: -130.792895 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -574.375837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192917 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -173.442 Base-Backbone interact. energy: -1.963 local terms energy: -172.473524 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -45.950 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -556.820129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750940 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -163.652 Base-Backbone interact. energy: -1.218 local terms energy: -156.902748 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.016 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -541.143479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640162 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -151.159 Base-Backbone interact. energy: -1.252 local terms energy: -162.265223 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -42.105 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -534.357325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.578272 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -168.783 Base-Backbone interact. energy: 2.815 local terms energy: -146.222046 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -511.749023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614512 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -144.696 Base-Backbone interact. energy: -1.106 local terms energy: -149.013329 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -30.636 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.385029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.385029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267909 (E_RNA) where: Base-Base interactions energy: -368.972 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.534 local terms energy: -143.762274 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -28.930 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -521.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925354 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -150.396 Base-Backbone interact. energy: -1.556 local terms energy: -154.366076 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -35.829 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -465.268903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.268903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.715296 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.657 local terms energy: -125.848928 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -443.518312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.518312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.419708 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -138.719 Base-Backbone interact. energy: -1.137 local terms energy: -121.734248 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -430.869635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.869635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.487579 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.105 local terms energy: -130.814081 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 3.618 (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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -581.493754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881390 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -174.692 Base-Backbone interact. energy: -1.787 local terms energy: -165.395689 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -565.891000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591871 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -172.363 Base-Backbone interact. energy: -1.852 local terms energy: -160.994703 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -46.576 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.397887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262570 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -156.471 Base-Backbone interact. energy: -2.506 local terms energy: -159.325792 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -35.174 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -538.215431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123005 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.326 local terms energy: -151.868089 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -38.642 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -532.327905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200212 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -143.342 Base-Backbone interact. energy: -1.424 local terms energy: -155.080224 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -36.439 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -488.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292367 (E_RNA) where: Base-Base interactions energy: -350.159 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.326 local terms energy: -140.459887 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -487.226588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929869 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -152.214 Base-Backbone interact. energy: 0.835 local terms energy: -136.340498 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 1.703 (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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -435.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.433855 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.819 local terms energy: -119.825390 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 1.901 (S_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: 162 Temperature: 1.300000 Total energy: -444.843062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.037803 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -134.345 Base-Backbone interact. energy: 1.176 local terms energy: -127.037573 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.607 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -388.084074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.084074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.820459 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.724 local terms energy: -105.516752 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -564.435511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265127 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -174.149 Base-Backbone interact. energy: -1.019 local terms energy: -173.395980 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -46.654 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -566.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304418 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -166.754 Base-Backbone interact. energy: -2.058 local terms energy: -150.507448 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.663 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -557.567075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767815 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.524 local terms energy: -169.651606 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -529.962031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.385770 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -159.107 Base-Backbone interact. energy: -1.179 local terms energy: -146.506481 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -40.825 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -524.661782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466317 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.891 local terms energy: -143.771031 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.822 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -504.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.491059 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -157.533 Base-Backbone interact. energy: 0.019 local terms energy: -138.405340 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -34.712 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -493.317635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.317635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756460 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.541 local terms energy: -138.131652 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -32.930 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -460.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.865480 (E_RNA) where: Base-Base interactions energy: -338.312 where: short stacking energy: -138.018 Base-Backbone interact. energy: 0.762 local terms energy: -124.315832 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -31.787 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -424.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.379807 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -126.119 Base-Backbone interact. energy: 2.758 local terms energy: -124.771832 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -418.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268042 (E_RNA) where: Base-Base interactions energy: -286.512 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.788 local terms energy: -133.967815 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 3.147 (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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -583.654662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086419 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -172.336 Base-Backbone interact. energy: -1.103 local terms energy: -173.875178 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -46.461 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -565.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038931 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -161.469 Base-Backbone interact. energy: -2.449 local terms energy: -171.896668 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -538.577105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.709886 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -161.532 Base-Backbone interact. energy: -1.513 local terms energy: -155.516430 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -45.084 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -537.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157638 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.264 local terms energy: -162.287061 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -517.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109553 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.854 local terms energy: -140.399430 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -35.826 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -525.267033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.267033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.111946 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.251 local terms energy: -152.399137 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -33.071 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -498.571169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500009 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.620 local terms energy: -140.124687 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -41.838 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -458.682441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.546325 (E_RNA) where: Base-Base interactions energy: -347.759 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.700 local terms energy: -113.086467 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -449.896718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.727788 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.979 local terms energy: -135.800693 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -443.179002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.003157 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.268 local terms energy: -122.983679 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -33.857 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -567.987749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368661 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -173.206 Base-Backbone interact. energy: -1.011 local terms energy: -167.894485 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -43.239 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -567.911684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328575 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.492 local terms energy: -162.204151 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.685 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: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -529.868385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.868385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399282 (E_RNA) where: Base-Base interactions energy: -368.951 where: short stacking energy: -149.376 Base-Backbone interact. energy: -2.519 local terms energy: -159.929852 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -34.847 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -539.294116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501047 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.541 local terms energy: -151.609872 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -492.145621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651273 (E_RNA) where: Base-Base interactions energy: -336.952 where: short stacking energy: -135.529 Base-Backbone interact. energy: 0.745 local terms energy: -157.444124 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -34.318 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -541.686661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558562 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -147.666 Base-Backbone interact. energy: -2.103 local terms energy: -156.137247 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -36.904 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -495.830886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.830886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463928 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -145.280 Base-Backbone interact. energy: -2.539 local terms energy: -130.793554 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -31.040 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -438.284637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.064681 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.177 local terms energy: -122.873966 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -25.300 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -440.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825980 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -120.677 Base-Backbone interact. energy: 1.018 local terms energy: -131.850198 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -442.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221995 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.792 local terms energy: -130.330973 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -580.863512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811924 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.115 local terms energy: -179.694464 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.140 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -568.488226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170998 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -167.391 Base-Backbone interact. energy: -2.664 local terms energy: -162.126756 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -42.008 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -551.165016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850427 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.638 local terms energy: -147.166430 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -43.085 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -552.800121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680390 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.433 local terms energy: -162.936203 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -40.653 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -511.690974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.544619 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -152.288 Base-Backbone interact. energy: -2.380 local terms energy: -139.624528 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -35.460 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -480.746338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351854 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -138.558 Base-Backbone interact. energy: -2.971 local terms energy: -134.588371 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.330 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -515.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.646114 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.165 local terms energy: -153.134564 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -41.455 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -440.425779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.368248 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.155 local terms energy: -116.849980 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -28.959 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -456.072641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.072641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.465818 (E_RNA) where: Base-Base interactions energy: -332.424 where: short stacking energy: -131.777 Base-Backbone interact. energy: -2.442 local terms energy: -122.600044 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.053 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -391.754112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.629246 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -114.699 Base-Backbone interact. energy: 0.339 local terms energy: -102.244726 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -572.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524248 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.581 local terms energy: -165.105069 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -41.736 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -558.279197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293830 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -159.965 Base-Backbone interact. energy: -1.133 local terms energy: -156.923187 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -41.594 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -550.485682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.485682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524642 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -165.054 Base-Backbone interact. energy: 0.015 local terms energy: -161.646293 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -41.156 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -530.659595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079906 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.317 local terms energy: -163.941244 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.094 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -528.127490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898031 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -155.351 Base-Backbone interact. energy: -1.215 local terms energy: -154.160000 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -488.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.759711 (E_RNA) where: Base-Base interactions energy: -350.735 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.981 local terms energy: -138.043679 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -33.867 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -494.182107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209617 (E_RNA) where: Base-Base interactions energy: -348.085 where: short stacking energy: -144.076 Base-Backbone interact. energy: 1.386 local terms energy: -148.510836 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.683 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -487.738085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.738085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314503 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.354 local terms energy: -137.710346 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -40.005 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -437.862279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.862279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.914916 (E_RNA) where: Base-Base interactions energy: -310.966 where: short stacking energy: -124.738 Base-Backbone interact. energy: -1.066 local terms energy: -125.883787 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -396.245052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.245052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694024 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.985 local terms energy: -117.753764 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -26.714 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -549.112740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658448 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -166.273 Base-Backbone interact. energy: 0.156 local terms energy: -153.136345 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -43.156 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -568.578612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158330 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -185.575 Base-Backbone interact. energy: -0.165 local terms energy: -167.771337 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -42.749 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -545.326697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025893 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.042 local terms energy: -166.726166 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.906 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -544.968188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407423 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -164.983 Base-Backbone interact. energy: -1.196 local terms energy: -144.237907 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -42.935 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -525.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.252602 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -145.465 Base-Backbone interact. energy: -1.133 local terms energy: -153.762994 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.782 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -507.556646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538417 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.560 local terms energy: -143.707417 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -33.758 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -494.856070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839901 (E_RNA) where: Base-Base interactions energy: -344.941 where: short stacking energy: -144.108 Base-Backbone interact. energy: 1.478 local terms energy: -153.377505 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -39.885 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -472.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.130972 (E_RNA) where: Base-Base interactions energy: -335.334 where: short stacking energy: -134.195 Base-Backbone interact. energy: -1.132 local terms energy: -137.664381 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -28.391 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -472.736180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.736180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142252 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -129.710 Base-Backbone interact. energy: -1.880 local terms energy: -147.273755 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -384.696959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.696959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016749 (E_RNA) where: Base-Base interactions energy: -271.474 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.863 local terms energy: -115.680568 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.020 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -567.026557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902380 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -162.923 Base-Backbone interact. energy: 0.234 local terms energy: -175.974411 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 1.876 (S_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: 169 Temperature: 0.950000 Total energy: -552.064822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570576 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.317 local terms energy: -159.253070 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.278 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -563.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300004 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.584 local terms energy: -171.637792 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -43.185 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -555.678867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.678867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521241 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.329 local terms energy: -158.044331 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.842 (S_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: -521.921803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794481 (E_RNA) where: Base-Base interactions energy: -377.592 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.223 local terms energy: -145.979305 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -35.515 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -519.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477609 (E_RNA) where: Base-Base interactions energy: -360.185 where: short stacking energy: -153.309 Base-Backbone interact. energy: -3.053 local terms energy: -158.239701 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.740 (S_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: 169 Temperature: 1.200000 Total energy: -507.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.223007 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -147.422 Base-Backbone interact. energy: 0.138 local terms energy: -136.511782 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -33.980 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -452.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.756758 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.325 local terms energy: -146.119042 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -34.561 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -480.161211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.329625 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -128.773 Base-Backbone interact. energy: -1.762 local terms energy: -142.660364 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -444.592093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.469748 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.867 local terms energy: -135.171971 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -34.772 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -575.365217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.651101 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.339 local terms energy: -171.984568 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -561.375474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967597 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -168.576 Base-Backbone interact. energy: -3.676 local terms energy: -169.915754 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -45.026 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -559.067090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311630 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.219 local terms energy: -165.046835 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.776 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -534.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512121 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -170.155 Base-Backbone interact. energy: 0.808 local terms energy: -156.221331 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -38.377 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -501.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.128661 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -148.191 Base-Backbone interact. energy: -2.640 local terms energy: -143.868547 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -35.163 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -504.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275527 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.203 local terms energy: -143.945213 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 1.486 (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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -495.469719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.469719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974919 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -144.964 Base-Backbone interact. energy: -1.878 local terms energy: -136.143082 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -33.796 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -502.624867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.624867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798177 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -146.013 Base-Backbone interact. energy: -1.611 local terms energy: -134.190940 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -33.317 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -424.183778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.512452 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -136.244 Base-Backbone interact. energy: -1.074 local terms energy: -125.590489 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -431.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528450 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -116.374 Base-Backbone interact. energy: -1.117 local terms energy: -126.498067 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -27.790 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -570.990989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542822 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -162.350 Base-Backbone interact. energy: 0.069 local terms energy: -169.042986 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -43.475 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -553.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138153 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -165.035 Base-Backbone interact. energy: -2.055 local terms energy: -170.496468 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 1.071 (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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -552.410497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423667 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -167.162 Base-Backbone interact. energy: -1.140 local terms energy: -156.457054 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 2.013 (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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -550.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682954 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.215 local terms energy: -157.915990 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -39.516 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -512.991857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.321217 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.751 local terms energy: -148.639445 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -518.906219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410600 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -148.505 Base-Backbone interact. energy: 0.159 local terms energy: -160.058199 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -40.739 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -500.308930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.903320 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.615 local terms energy: -157.575711 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -35.131 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -468.289905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.391528 (E_RNA) where: Base-Base interactions energy: -331.289 where: short stacking energy: -130.917 Base-Backbone interact. energy: -1.997 local terms energy: -137.105513 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -31.508 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: 171 Temperature: 1.300000 Total energy: -459.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.407657 (E_RNA) where: Base-Base interactions energy: -338.230 where: short stacking energy: -138.297 Base-Backbone interact. energy: -1.603 local terms energy: -121.575253 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -34.847 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -427.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.631302 (E_RNA) where: Base-Base interactions energy: -292.877 where: short stacking energy: -131.471 Base-Backbone interact. energy: 1.375 local terms energy: -138.128734 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -26.941 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -568.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494389 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -160.384 Base-Backbone interact. energy: -4.115 local terms energy: -172.775607 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -553.595371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753802 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.718 local terms energy: -163.401498 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -36.023 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -537.260432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711519 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -165.490 Base-Backbone interact. energy: -1.107 local terms energy: -160.612177 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -536.926728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.926728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525379 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -164.720 Base-Backbone interact. energy: -1.265 local terms energy: -147.808803 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -38.262 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -531.469889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061705 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.439 local terms energy: -154.592957 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -39.242 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -495.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.780702 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.102 local terms energy: -146.778654 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -32.659 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -483.739198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893135 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.812 local terms energy: -141.925613 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -34.353 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -461.123584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.574238 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.525 local terms energy: -127.797165 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -29.174 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -449.843726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.507895 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.340 local terms energy: -124.237115 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -22.447 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -395.819721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377671 (E_RNA) where: Base-Base interactions energy: -280.701 where: short stacking energy: -116.641 Base-Backbone interact. energy: -2.405 local terms energy: -114.271971 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -18.624 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -562.357281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198657 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -168.855 Base-Backbone interact. energy: 0.822 local terms energy: -167.588975 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -41.382 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -541.981593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455355 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -156.027 Base-Backbone interact. energy: 0.991 local terms energy: -158.716251 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 3.474 (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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -549.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595123 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.705 local terms energy: -154.143228 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -544.763916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752404 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -166.117 Base-Backbone interact. energy: 3.677 local terms energy: -158.001357 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -547.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418925 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.358 local terms energy: -166.022213 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -45.532 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -510.703939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.703939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.618485 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -149.551 Base-Backbone interact. energy: 0.213 local terms energy: -153.026191 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.819 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -465.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513820 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -136.606 Base-Backbone interact. energy: 0.614 local terms energy: -127.339259 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -495.966584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.093159 (E_RNA) where: Base-Base interactions energy: -347.569 where: short stacking energy: -159.828 Base-Backbone interact. energy: -2.918 local terms energy: -147.606214 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -38.662 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -462.051639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.051639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395716 (E_RNA) where: Base-Base interactions energy: -336.607 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.504 local terms energy: -126.285012 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -23.807 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -395.137385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.760296 (E_RNA) where: Base-Base interactions energy: -271.303 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.601 local terms energy: -125.856216 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -562.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557900 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.272 local terms energy: -165.580705 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -38.062 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -551.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199948 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.489 local terms energy: -164.272935 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -547.571236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176365 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -168.276 Base-Backbone interact. energy: -2.148 local terms energy: -162.177107 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 1.605 (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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -544.881537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017083 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.258 local terms energy: -142.635903 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -520.982678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.982678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.421758 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -153.567 Base-Backbone interact. energy: 4.032 local terms energy: -173.356821 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -43.177 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -515.338769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.338769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938955 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.392 local terms energy: -135.581579 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -32.469 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -489.716058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.716058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182029 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -136.991 Base-Backbone interact. energy: -2.654 local terms energy: -133.151306 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -437.873353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.873353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216495 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -134.291 Base-Backbone interact. energy: -1.255 local terms energy: -128.203404 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -435.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.517930 (E_RNA) where: Base-Base interactions energy: -308.525 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.647 local terms energy: -127.345783 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -22.748 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -425.231641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.231641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.590318 (E_RNA) where: Base-Base interactions energy: -304.568 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.078 local terms energy: -120.943713 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -560.590431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762673 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.656 local terms energy: -171.974893 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -45.869 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -561.506033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398462 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -164.966 Base-Backbone interact. energy: -1.287 local terms energy: -163.895550 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.025 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -527.466449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134323 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.191 local terms energy: -155.075671 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -557.274612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653784 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.921 local terms energy: -161.582036 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -44.544 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -520.587162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627225 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.990 local terms energy: -163.454994 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -36.211 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -513.283073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502687 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -139.069 Base-Backbone interact. energy: -1.056 local terms energy: -145.375676 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.611 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -491.631341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.082132 (E_RNA) where: Base-Base interactions energy: -349.957 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.491 local terms energy: -142.633845 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -35.258 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -449.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256322 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -127.900 Base-Backbone interact. energy: -1.484 local terms energy: -125.188755 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -446.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.617080 (E_RNA) where: Base-Base interactions energy: -317.565 where: short stacking energy: -128.975 Base-Backbone interact. energy: -1.234 local terms energy: -129.817622 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -29.757 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -419.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.885643 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -126.084 Base-Backbone interact. energy: -1.643 local terms energy: -113.329187 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -27.524 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -558.447246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.447246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744355 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -163.563 Base-Backbone interact. energy: -1.374 local terms energy: -153.937236 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -554.477880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036237 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.897 local terms energy: -162.617349 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -46.639 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -548.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620669 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.990 local terms energy: -168.971945 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -46.221 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -518.918863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370800 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -150.535 Base-Backbone interact. energy: -2.551 local terms energy: -149.959523 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -41.203 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: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -519.675117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341378 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.986 local terms energy: -145.375885 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -505.646496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.480628 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.710 local terms energy: -145.936900 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.061 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -467.563181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626669 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.159 local terms energy: -137.677995 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -31.720 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -474.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464752 (E_RNA) where: Base-Base interactions energy: -347.228 where: short stacking energy: -142.510 Base-Backbone interact. energy: -1.106 local terms energy: -126.130540 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -470.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105436 (E_RNA) where: Base-Base interactions energy: -328.718 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.038 local terms energy: -142.349818 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -40.398 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -418.427855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.427855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.187466 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.873 local terms energy: -114.223276 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -567.716281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.716281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826363 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.311 local terms energy: -160.907781 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -41.823 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -549.513041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281430 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -155.842 Base-Backbone interact. energy: -1.346 local terms energy: -168.320561 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.686 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -551.759749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773046 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.304 local terms energy: -160.787047 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 2.013 (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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -545.932943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998680 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.748 local terms energy: -155.870867 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -39.091 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -498.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.666644 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.326 local terms energy: -150.098320 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.087 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -505.226367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.226367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933472 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.839 local terms energy: -144.972588 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -491.788391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.788391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737408 (E_RNA) where: Base-Base interactions energy: -360.743 where: short stacking energy: -149.150 Base-Backbone interact. energy: -1.631 local terms energy: -131.363516 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -37.240 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -480.243872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.925021 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -140.920 Base-Backbone interact. energy: 1.663 local terms energy: -134.957189 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -466.535417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773287 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -135.612 Base-Backbone interact. energy: 1.256 local terms energy: -146.772770 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -36.924 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -422.488637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.294589 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -118.690 Base-Backbone interact. energy: 0.154 local terms energy: -128.486940 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -28.260 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -568.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316015 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.731 local terms energy: -168.949834 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.446 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -560.473610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762407 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -161.688 Base-Backbone interact. energy: -2.398 local terms energy: -160.514389 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -40.324 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -543.908692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609474 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -157.629 Base-Backbone interact. energy: -1.885 local terms energy: -154.579024 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -540.976948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193511 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.105 local terms energy: -156.225491 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 2.217 (S_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: 178 Temperature: 1.100000 Total energy: -541.555051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.555051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258818 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -163.509 Base-Backbone interact. energy: -1.143 local terms energy: -166.252699 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -497.261450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.860679 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -150.806 Base-Backbone interact. energy: -1.418 local terms energy: -129.153828 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -521.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406358 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.950 local terms energy: -160.772512 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -41.205 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -481.276914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887876 (E_RNA) where: Base-Base interactions energy: -347.353 where: short stacking energy: -139.280 Base-Backbone interact. energy: 1.509 local terms energy: -137.043622 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -32.130 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -491.989956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.020799 (E_RNA) where: Base-Base interactions energy: -357.541 where: short stacking energy: -150.617 Base-Backbone interact. energy: 0.022 local terms energy: -136.501354 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.602 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -433.582039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.582039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.937530 (E_RNA) where: Base-Base interactions energy: -304.178 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.724 local terms energy: -131.034836 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -29.030 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -577.226537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613208 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.690 local terms energy: -170.993166 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -36.352 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -554.489264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088465 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.719 local terms energy: -168.975341 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.686 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -539.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822207 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.281 local terms energy: -157.773778 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -550.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167729 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.881 local terms energy: -141.556130 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.919 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -534.235630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.235630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508752 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.981 local terms energy: -166.127648 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -38.227 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -509.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420337 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -161.541 Base-Backbone interact. energy: -1.540 local terms energy: -152.426740 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -38.635 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -471.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305849 (E_RNA) where: Base-Base interactions energy: -337.383 where: short stacking energy: -134.136 Base-Backbone interact. energy: -1.511 local terms energy: -134.411837 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -32.356 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -474.910046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683093 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -131.956 Base-Backbone interact. energy: -1.177 local terms energy: -146.788700 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -33.453 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -470.429718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.026214 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -143.460 Base-Backbone interact. energy: 0.407 local terms energy: -124.304663 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -38.146 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -409.142716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.142716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.780748 (E_RNA) where: Base-Base interactions energy: -292.519 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.795 local terms energy: -116.466497 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -25.931 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -560.579017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496845 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.705 local terms energy: -164.064698 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.727 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -561.185996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.529556 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.713 local terms energy: -155.094343 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -41.325 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -569.138288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549042 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -176.909 Base-Backbone interact. energy: -3.046 local terms energy: -162.018785 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -46.213 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -538.553563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007328 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -145.084 Base-Backbone interact. energy: -1.041 local terms energy: -159.674450 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -523.691118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318955 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.679 local terms energy: -151.500938 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -524.414182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607535 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.383 local terms energy: -148.871867 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -501.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597717 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.480 local terms energy: -141.669053 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.120 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -457.270550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.270550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.911723 (E_RNA) where: Base-Base interactions energy: -343.897 where: short stacking energy: -129.035 Base-Backbone interact. energy: 0.658 local terms energy: -117.672791 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 3.641 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -412.025302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.025302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.015925 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -124.986 Base-Backbone interact. energy: -2.373 local terms energy: -116.319315 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -23.630 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -464.120462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.003403 (E_RNA) where: Base-Base interactions energy: -339.665 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.487 local terms energy: -124.851888 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -566.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452091 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.716 local terms energy: -166.524700 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -40.172 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -573.515651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209482 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.687 local terms energy: -157.394263 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -43.885 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -555.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247231 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.923 local terms energy: -156.759197 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.945 (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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -530.547020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.547020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921953 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -160.376 Base-Backbone interact. energy: -1.850 local terms energy: -159.511119 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -524.408635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827497 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -151.564 Base-Backbone interact. energy: -1.883 local terms energy: -136.279019 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -525.965004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411740 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.758 local terms energy: -155.517558 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -34.761 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -479.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.946433 (E_RNA) where: Base-Base interactions energy: -345.989 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.749 local terms energy: -136.706687 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -29.356 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -473.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416565 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -139.561 Base-Backbone interact. energy: -1.190 local terms energy: -131.225575 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -34.200 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -435.989626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.989626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.414119 (E_RNA) where: Base-Base interactions energy: -305.570 where: short stacking energy: -134.311 Base-Backbone interact. energy: -1.075 local terms energy: -130.769747 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -35.324 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -420.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.720215 (E_RNA) where: Base-Base interactions energy: -313.923 where: short stacking energy: -126.343 Base-Backbone interact. energy: -1.057 local terms energy: -108.739979 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -29.002 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -579.269751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346104 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -173.984 Base-Backbone interact. energy: -1.601 local terms energy: -166.404394 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.211 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: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -564.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388955 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.760 local terms energy: -162.721110 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -39.941 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -545.565815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849415 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.663 local terms energy: -150.034058 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.902 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -539.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411046 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.379 local terms energy: -163.806056 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -527.971919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.546548 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.879 local terms energy: -152.479437 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -494.401470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484448 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -144.516 Base-Backbone interact. energy: 0.056 local terms energy: -142.512199 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -484.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.000339 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -148.917 Base-Backbone interact. energy: -1.284 local terms energy: -142.900782 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -42.381 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -482.301489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.301489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.784311 (E_RNA) where: Base-Base interactions energy: -341.010 where: short stacking energy: -140.659 Base-Backbone interact. energy: 1.340 local terms energy: -144.114291 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -38.764 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -465.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961463 (E_RNA) where: Base-Base interactions energy: -338.604 where: short stacking energy: -136.244 Base-Backbone interact. energy: -1.417 local terms energy: -127.940311 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -30.823 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -398.504911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.504911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.250895 (E_RNA) where: Base-Base interactions energy: -281.682 where: short stacking energy: -114.785 Base-Backbone interact. energy: -1.920 local terms energy: -121.649112 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -583.031934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435625 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -173.325 Base-Backbone interact. energy: 0.517 local terms energy: -170.321297 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -44.669 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -553.593220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535510 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -164.432 Base-Backbone interact. energy: -1.594 local terms energy: -155.637297 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.855 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -534.825404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.825404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.319827 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -164.020 Base-Backbone interact. energy: 1.092 local terms energy: -153.239073 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.664 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -546.422412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909254 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -166.485 Base-Backbone interact. energy: 0.640 local terms energy: -163.015692 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -514.626503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.102322 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -150.297 Base-Backbone interact. energy: -1.053 local terms energy: -157.915533 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -38.424 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -500.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388401 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.752 local terms energy: -140.507541 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -32.162 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -480.610972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.610972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883540 (E_RNA) where: Base-Base interactions energy: -337.283 where: short stacking energy: -147.376 Base-Backbone interact. energy: -1.139 local terms energy: -143.461388 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -33.922 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -464.859322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.511089 (E_RNA) where: Base-Base interactions energy: -348.441 where: short stacking energy: -142.040 Base-Backbone interact. energy: -1.708 local terms energy: -115.362821 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -456.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.596439 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.105 local terms energy: -120.914423 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -28.707 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -433.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.780418 (E_RNA) where: Base-Base interactions energy: -309.034 where: short stacking energy: -130.143 Base-Backbone interact. energy: 2.975 local terms energy: -128.721081 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -27.971 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -559.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865520 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -162.147 Base-Backbone interact. energy: -2.368 local terms energy: -155.267002 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.690 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -574.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959949 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -172.220 Base-Backbone interact. energy: -3.161 local terms energy: -169.081925 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.626 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -568.193566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737340 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -170.709 Base-Backbone interact. energy: -2.655 local terms energy: -157.696687 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -43.593 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -516.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320873 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -150.899 Base-Backbone interact. energy: -1.350 local terms energy: -145.057670 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -36.029 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -511.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.455700 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.610 local terms energy: -146.650918 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -35.649 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -498.164762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561363 (E_RNA) where: Base-Base interactions energy: -360.165 where: short stacking energy: -143.067 Base-Backbone interact. energy: 0.192 local terms energy: -138.588384 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.994 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -481.129818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.129818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146056 (E_RNA) where: Base-Base interactions energy: -338.374 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.278 local terms energy: -145.494060 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -31.918 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -469.000364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.000364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.957236 (E_RNA) where: Base-Base interactions energy: -326.032 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.649 local terms energy: -143.275823 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -33.957 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -472.137091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615725 (E_RNA) where: Base-Base interactions energy: -342.860 where: short stacking energy: -136.276 Base-Backbone interact. energy: 1.735 local terms energy: -131.490246 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -474.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469163 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -145.631 Base-Backbone interact. energy: -1.466 local terms energy: -136.585100 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -569.238468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022284 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -165.013 Base-Backbone interact. energy: -2.195 local terms energy: -165.774010 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 1.784 (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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -563.951203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623273 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -167.246 Base-Backbone interact. energy: -1.421 local terms energy: -159.349500 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -44.242 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -559.167969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496992 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.282 local terms energy: -173.408497 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -521.619537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.619537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.291155 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.898 local terms energy: -155.534926 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -525.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495925 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.753 local terms energy: -134.232199 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -36.014 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -525.354258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210832 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.089 local terms energy: -137.434992 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -460.502421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.502421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611755 (E_RNA) where: Base-Base interactions energy: -323.127 where: short stacking energy: -129.231 Base-Backbone interact. energy: -1.628 local terms energy: -135.856803 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -469.600220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.600220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854324 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -139.945 Base-Backbone interact. energy: -2.879 local terms energy: -118.885783 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -26.243 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -483.938579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.938579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542554 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -154.913 Base-Backbone interact. energy: -1.360 local terms energy: -127.997336 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -31.508 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: 185 Temperature: 1.350000 Total energy: -436.501652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.501652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902299 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -123.297 Base-Backbone interact. energy: -1.248 local terms energy: -116.428113 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -558.556687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804255 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -165.420 Base-Backbone interact. energy: -1.607 local terms energy: -161.786573 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -39.056 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -555.355415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616707 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -161.477 Base-Backbone interact. energy: 0.708 local terms energy: -161.401326 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -43.107 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -570.744563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097534 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -159.435 Base-Backbone interact. energy: -1.279 local terms energy: -176.296424 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -554.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470554 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.365 local terms energy: -176.479603 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.328 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -563.204074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993570 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -159.373 Base-Backbone interact. energy: -1.174 local terms energy: -166.194096 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.789 (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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -519.028506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469401 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -158.595 Base-Backbone interact. energy: 0.467 local terms energy: -153.549154 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -41.577 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -476.900810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.257967 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.680 local terms energy: -151.798904 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -33.245 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -494.879965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.193248 (E_RNA) where: Base-Base interactions energy: -352.181 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.483 local terms energy: -144.529223 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -31.864 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.349746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.639689 (E_RNA) where: Base-Base interactions energy: -349.870 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.921 local terms energy: -133.848055 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -44.245 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -478.058174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.058174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.128495 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.414 local terms energy: -142.848564 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -563.633894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442518 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -171.763 Base-Backbone interact. energy: -2.788 local terms energy: -161.360308 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -41.553 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -569.312498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.312498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298903 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.653 local terms energy: -167.224228 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.722729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876732 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -166.413 Base-Backbone interact. energy: -1.431 local terms energy: -162.374051 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.067 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -530.939701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.939701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835566 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -152.632 Base-Backbone interact. energy: -1.003 local terms energy: -154.597428 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -34.813 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -528.549476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512765 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -157.091 Base-Backbone interact. energy: -1.368 local terms energy: -145.713512 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -40.126 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -504.139791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935978 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.572 local terms energy: -144.283713 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -36.359 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -494.182934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290308 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -138.859 Base-Backbone interact. energy: -1.486 local terms energy: -137.562997 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -466.375281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668340 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -129.199 Base-Backbone interact. energy: -1.955 local terms energy: -131.295509 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.202 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -463.793480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.166691 (E_RNA) where: Base-Base interactions energy: -329.687 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.570 local terms energy: -138.909071 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -461.064881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.064881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495894 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -138.524 Base-Backbone interact. energy: 0.206 local terms energy: -124.601857 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.151 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -581.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035343 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.391 local terms energy: -165.868615 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -557.438378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123261 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.115 local terms energy: -161.980347 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -39.347 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -555.117009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409982 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -161.575 Base-Backbone interact. energy: -1.985 local terms energy: -142.588583 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -37.076 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -555.184729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618116 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.302 local terms energy: -157.627366 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -39.595 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -523.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709456 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -155.824 Base-Backbone interact. energy: -1.188 local terms energy: -156.721160 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -40.970 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -501.523150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.523150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.480368 (E_RNA) where: Base-Base interactions energy: -350.401 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.631 local terms energy: -152.448297 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -32.022 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: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -488.914124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067370 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -148.720 Base-Backbone interact. energy: 1.995 local terms energy: -136.632597 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.827 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -487.461269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403934 (E_RNA) where: Base-Base interactions energy: -353.087 where: short stacking energy: -139.585 Base-Backbone interact. energy: -3.060 local terms energy: -132.257143 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.994 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -454.388019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.465123 (E_RNA) where: Base-Base interactions energy: -323.687 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.378 local terms energy: -133.399479 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -441.088666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.088666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.659942 (E_RNA) where: Base-Base interactions energy: -306.992 where: short stacking energy: -112.548 Base-Backbone interact. energy: 0.289 local terms energy: -136.957215 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 2.571 (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: 189 Temperature: 0.900000 Total energy: -576.597860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200202 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -175.266 Base-Backbone interact. energy: -1.795 local terms energy: -161.811373 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -44.639 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -572.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393032 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.787 local terms energy: -157.715603 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -545.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335915 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -172.213 Base-Backbone interact. energy: -1.431 local terms energy: -174.884908 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -528.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301033 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.169 local terms energy: -146.798394 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -33.986 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -521.731755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112281 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -159.177 Base-Backbone interact. energy: 0.884 local terms energy: -161.259376 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.810 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -485.598504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274947 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.224 local terms energy: -133.672478 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -33.020 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -498.686528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.119419 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -147.220 Base-Backbone interact. energy: -2.561 local terms energy: -143.115363 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -439.564179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.564179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.433097 (E_RNA) where: Base-Base interactions energy: -325.556 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.419 local terms energy: -115.457951 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.094 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -448.251872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.251872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.764194 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.190 local terms energy: -147.193779 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -30.310 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -441.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.720971 (E_RNA) where: Base-Base interactions energy: -317.769 where: short stacking energy: -128.231 Base-Backbone interact. energy: 1.433 local terms energy: -126.384774 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -28.622 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -566.226139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297589 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.345 local terms energy: -165.651387 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -576.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200417 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -164.515 Base-Backbone interact. energy: -1.406 local terms energy: -171.065279 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.966 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -543.978793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022462 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -168.447 Base-Backbone interact. energy: -1.993 local terms energy: -161.521473 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -41.911 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -521.495140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.048298 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.596 local terms energy: -152.982029 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -513.440475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.440475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687660 (E_RNA) where: Base-Base interactions energy: -363.882 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.512 local terms energy: -150.293703 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -34.821 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: 190 Temperature: 1.150000 Total energy: -514.326292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.326292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852578 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -153.276 Base-Backbone interact. energy: -1.044 local terms energy: -142.403007 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.993 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -504.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897682 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -136.938 Base-Backbone interact. energy: -1.332 local terms energy: -146.060699 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.806 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -477.190653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406115 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -146.694 Base-Backbone interact. energy: 0.017 local terms energy: -126.263614 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -29.464 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -455.691229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.691229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.706446 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -141.452 Base-Backbone interact. energy: -1.742 local terms energy: -145.222668 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -39.241 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -450.096282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579963 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.418 local terms energy: -129.158062 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -35.627 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -579.071250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442196 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.486 local terms energy: -165.058761 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -44.352 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -575.055382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800989 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.853 local terms energy: -162.953608 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -45.705 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: 191 Temperature: 1.000000 Total energy: -555.096097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137710 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -167.725 Base-Backbone interact. energy: -1.128 local terms energy: -157.818735 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -42.186 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -542.308124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165878 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -164.747 Base-Backbone interact. energy: -1.037 local terms energy: -149.939909 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -40.679 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -509.709728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062820 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.613 local terms energy: -141.009044 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 1.353 (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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -526.088603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.088603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.602302 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.175 local terms energy: -162.796460 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -51.393 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -497.176111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652507 (E_RNA) where: Base-Base interactions energy: -350.440 where: short stacking energy: -141.667 Base-Backbone interact. energy: -1.111 local terms energy: -147.101309 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.020 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: 191 Temperature: 1.250000 Total energy: -497.272156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258086 (E_RNA) where: Base-Base interactions energy: -350.715 where: short stacking energy: -149.277 Base-Backbone interact. energy: -1.176 local terms energy: -146.366798 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -474.056885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.071509 (E_RNA) where: Base-Base interactions energy: -344.231 where: short stacking energy: -148.051 Base-Backbone interact. energy: -2.013 local terms energy: -129.827494 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.477 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -414.548475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.548475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.228288 (E_RNA) where: Base-Base interactions energy: -292.968 where: short stacking energy: -125.371 Base-Backbone interact. energy: 3.114 local terms energy: -127.374734 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -581.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340346 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -172.503 Base-Backbone interact. energy: -1.623 local terms energy: -164.776157 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -44.570 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -566.720564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070143 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.619 local terms energy: -165.616851 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.914 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: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -570.153666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122574 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -171.331 Base-Backbone interact. energy: -1.454 local terms energy: -167.583239 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 1.969 (S_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: 192 Temperature: 1.050000 Total energy: -529.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877732 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -151.795 Base-Backbone interact. energy: 1.285 local terms energy: -155.560808 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.365 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -526.440718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379291 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.907 local terms energy: -149.197120 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -40.229 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -526.526584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.810214 (E_RNA) where: Base-Base interactions energy: -365.684 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.069 local terms energy: -163.057445 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.018 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -498.671846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.671846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821479 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.634 local terms energy: -147.849552 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -469.520899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.520899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.976511 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.533 local terms energy: -140.144415 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -35.449 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -467.388753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.685651 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -124.897 Base-Backbone interact. energy: -1.336 local terms energy: -138.386914 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -32.363 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: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -382.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839460 (E_RNA) where: Base-Base interactions energy: -264.872 where: short stacking energy: -110.179 Base-Backbone interact. energy: -1.480 local terms energy: -120.487048 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -575.204657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612260 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.246 local terms energy: -170.820434 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -44.270 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -560.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179120 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -174.449 Base-Backbone interact. energy: 1.736 local terms energy: -154.989533 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -43.132 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -545.259056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880335 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.538 local terms energy: -155.761318 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -530.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926875 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.774 local terms energy: -154.877093 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -520.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858569 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.550 local terms energy: -158.477009 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -45.437 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -503.812931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972878 (E_RNA) where: Base-Base interactions energy: -358.667 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.398 local terms energy: -146.907459 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.175 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -499.863937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726651 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.093 local terms energy: -141.637026 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.303 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -470.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.717344 (E_RNA) where: Base-Base interactions energy: -343.363 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.211 local terms energy: -128.143322 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.348 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -472.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.651594 (E_RNA) where: Base-Base interactions energy: -327.987 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.999 local terms energy: -144.665840 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -33.971 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -404.611869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.611869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.225203 (E_RNA) where: Base-Base interactions energy: -281.506 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.232 local terms energy: -125.487355 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -572.442972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052001 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -168.000 Base-Backbone interact. energy: -1.156 local terms energy: -169.644528 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -42.657 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -558.057066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987351 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.563 local terms energy: -162.623880 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.204 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -533.456212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157156 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -155.040 Base-Backbone interact. energy: -1.251 local terms energy: -156.065865 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -37.611 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -550.571974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148461 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -157.577 Base-Backbone interact. energy: -1.578 local terms energy: -154.147872 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -38.015 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -516.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074651 (E_RNA) where: Base-Base interactions energy: -374.635 where: short stacking energy: -155.186 Base-Backbone interact. energy: 0.456 local terms energy: -143.895929 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -32.820 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -493.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961901 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -153.981 Base-Backbone interact. energy: -1.260 local terms energy: -132.689910 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -35.540 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -508.209511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.209511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.353929 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.541 local terms energy: -141.459188 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -31.747 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -458.082903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.082903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.021149 (E_RNA) where: Base-Base interactions energy: -326.784 where: short stacking energy: -127.641 Base-Backbone interact. energy: -1.101 local terms energy: -132.136952 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -26.488 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -477.242667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502106 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -143.442 Base-Backbone interact. energy: 0.036 local terms energy: -141.489256 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -31.425 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -442.072028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.072028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.112216 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.236 local terms energy: -132.698585 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -29.853 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -584.132368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482157 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -167.650 Base-Backbone interact. energy: -1.817 local terms energy: -170.318575 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.329 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -559.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147317 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -158.370 Base-Backbone interact. energy: -2.049 local terms energy: -156.199726 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -41.354 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: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -530.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003839 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -152.679 Base-Backbone interact. energy: -3.308 local terms energy: -151.830298 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -37.685 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -528.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430935 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.070 local terms energy: -148.243234 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 2.970 (S_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: 195 Temperature: 1.100000 Total energy: -529.817460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.817460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936002 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.700 local terms energy: -157.138146 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -43.148 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -470.884842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140526 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -144.570 Base-Backbone interact. energy: -1.335 local terms energy: -139.270544 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -36.121 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -505.115526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.115526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322260 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.230 local terms energy: -144.939839 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -35.891 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -493.046996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.046996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652591 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -139.016 Base-Backbone interact. energy: -1.103 local terms energy: -149.230198 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -33.422 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -462.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.160997 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.557 local terms energy: -117.241403 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.251 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -418.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.811248 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -124.935 Base-Backbone interact. energy: 0.287 local terms energy: -118.976258 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -25.625 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -581.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527448 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.401 local terms energy: -168.069916 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -43.422 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -556.197085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.585164 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -156.085 Base-Backbone interact. energy: -1.425 local terms energy: -166.409799 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -543.487927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428484 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -155.797 Base-Backbone interact. energy: -2.957 local terms energy: -155.364081 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -38.773 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -551.517979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178840 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -150.757 Base-Backbone interact. energy: -2.470 local terms energy: -157.080270 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -515.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.932617 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -148.111 Base-Backbone interact. energy: -1.168 local terms energy: -156.598293 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -42.837 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -484.227794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.460484 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.889 local terms energy: -135.961321 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -509.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.079337 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.203 local terms energy: -156.592762 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.188 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -496.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640548 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.175 local terms energy: -141.580329 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.841897 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.339 local terms energy: -137.881976 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -37.878 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -426.061434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.061434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.857793 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -127.417 Base-Backbone interact. energy: -1.528 local terms energy: -119.802111 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -574.705354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682914 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -171.570 Base-Backbone interact. energy: -1.111 local terms energy: -167.139934 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -38.493 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -551.281411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414873 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.195 local terms energy: -142.457083 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -35.201 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -541.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557639 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -161.448 Base-Backbone interact. energy: -2.202 local terms energy: -174.471665 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -44.785 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -534.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939723 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.583 local terms energy: -148.105767 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. 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: -520.053125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.612330 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.486 local terms energy: -142.217429 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.678 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -496.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.428808 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -155.824 Base-Backbone interact. energy: -1.373 local terms energy: -157.018547 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -480.772525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.772525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698701 (E_RNA) where: Base-Base interactions energy: -333.576 where: short stacking energy: -137.591 Base-Backbone interact. energy: -1.358 local terms energy: -147.764569 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -37.337 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -495.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888627 (E_RNA) where: Base-Base interactions energy: -351.721 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.306 local terms energy: -144.861202 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.600 (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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -455.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.265406 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.831 local terms energy: -133.112995 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 2.628 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -413.454926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.454926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.366722 (E_RNA) where: Base-Base interactions energy: -306.313 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.094 local terms energy: -107.960079 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -586.329148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128729 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.884 local terms energy: -161.885425 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.800 (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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -565.465293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002878 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.495 local terms energy: -165.510512 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -42.447 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -548.269228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.269228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123069 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.481 local terms energy: -157.268944 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.152 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -523.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.631418 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -159.887 Base-Backbone interact. energy: -2.643 local terms energy: -152.833809 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -45.136 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -523.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838914 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.072 local terms energy: -141.952419 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.144 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -514.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518226 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.382 local terms energy: -162.162454 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -498.671401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604049 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.215 local terms energy: -148.803387 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -43.461 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -468.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163374 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.253 local terms energy: -141.720333 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -470.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.484604 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -145.782 Base-Backbone interact. energy: -1.363 local terms energy: -126.838121 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -28.904 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -425.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.784470 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.990 local terms energy: -128.428710 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -580.619479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122089 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -174.726 Base-Backbone interact. energy: 2.825 local terms energy: -158.676025 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.784 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -559.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638093 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.397 local terms energy: -155.874188 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.391 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -550.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288398 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.625 local terms energy: -158.345361 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -540.188781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250162 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -165.775 Base-Backbone interact. energy: -1.092 local terms energy: -153.178204 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -508.946222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156613 (E_RNA) where: Base-Base interactions energy: -368.316 where: short stacking energy: -172.155 Base-Backbone interact. energy: -1.255 local terms energy: -140.585746 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -45.519 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.021967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122512 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -154.998 Base-Backbone interact. energy: -1.668 local terms energy: -152.602793 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.402 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -501.477728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.477728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.365100 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.435 local terms energy: -144.818110 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -46.236 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -503.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.380736 (E_RNA) where: Base-Base interactions energy: -365.779 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.421 local terms energy: -139.180100 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -38.007 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -442.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.282821 (E_RNA) where: Base-Base interactions energy: -319.072 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.044 local terms energy: -124.167172 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -29.401 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -444.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.528099 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.994 local terms energy: -132.818195 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -571.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775374 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -160.218 Base-Backbone interact. energy: -1.473 local terms energy: -165.869729 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -44.474 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -570.766344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260784 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.634 local terms energy: -158.748436 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -40.504 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -537.982159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977163 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -158.628 Base-Backbone interact. energy: -3.123 local terms energy: -159.842527 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -545.465590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744042 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.256 local terms energy: -153.336167 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.278 (S_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: -521.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.999901 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.391 local terms energy: -145.452993 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.202 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: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -481.832226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593613 (E_RNA) where: Base-Base interactions energy: -338.668 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.629 local terms energy: -145.296062 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.554 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -498.006586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.340001 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -144.956 Base-Backbone interact. energy: 0.041 local terms energy: -138.491093 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.720 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -490.933977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.933977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814161 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.103 local terms energy: -147.104144 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -458.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478538 (E_RNA) where: Base-Base interactions energy: -313.749 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.987 local terms energy: -146.742650 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -457.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.113736 (E_RNA) where: Base-Base interactions energy: -332.489 where: short stacking energy: -134.806 Base-Backbone interact. energy: -2.333 local terms energy: -123.291568 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -33.172 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.763512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209374 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -166.741 Base-Backbone interact. energy: -2.104 local terms energy: -172.946412 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 1.446 (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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -569.944656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276283 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.586 local terms energy: -150.192324 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.332 (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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -544.540766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.540766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931553 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -157.427 Base-Backbone interact. energy: -1.079 local terms energy: -156.962373 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.448 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -544.857647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800249 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -164.964 Base-Backbone interact. energy: -1.908 local terms energy: -145.641115 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -39.765 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -539.117418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336914 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.110 local terms energy: -159.940631 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -43.348 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -496.649152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.649152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.211987 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -142.643 Base-Backbone interact. energy: 0.232 local terms energy: -147.909940 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -33.205 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -445.629903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.629903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292200 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.323 local terms energy: -138.061831 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.825 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -483.199597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.077557 (E_RNA) where: Base-Base interactions energy: -351.279 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.212 local terms energy: -133.585859 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -33.136 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -471.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158542 (E_RNA) where: Base-Base interactions energy: -323.502 where: short stacking energy: -135.985 Base-Backbone interact. energy: -1.215 local terms energy: -147.441440 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -446.970796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.970796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.453734 (E_RNA) where: Base-Base interactions energy: -320.987 where: short stacking energy: -121.130 Base-Backbone interact. energy: -1.570 local terms energy: -126.896321 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -28.963 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -584.267613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897665 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.670 local terms energy: -163.333462 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -40.654 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -560.912595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668611 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -166.841 Base-Backbone interact. energy: 0.447 local terms energy: -159.463299 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.753 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -543.128461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644416 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -161.237 Base-Backbone interact. energy: -1.114 local terms energy: -157.262264 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -540.135437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541721 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.634 local terms energy: -142.241134 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -43.564 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -522.325754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923783 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.639 local terms energy: -144.240026 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -41.755 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -515.325187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093592 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -149.493 Base-Backbone interact. energy: -1.183 local terms energy: -156.288078 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.768 (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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -509.723715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057858 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.356 local terms energy: -136.828283 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 1.334 (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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -445.033632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.033632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.315675 (E_RNA) where: Base-Base interactions energy: -316.394 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.168 local terms energy: -130.089663 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -22.846 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -479.924099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.915451 (E_RNA) where: Base-Base interactions energy: -361.990 where: short stacking energy: -146.935 Base-Backbone interact. energy: 0.081 local terms energy: -120.006767 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -32.789 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -459.951893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858160 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -126.499 Base-Backbone interact. energy: -1.396 local terms energy: -128.000714 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -31.079 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -594.457481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013620 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.763 local terms energy: -155.232675 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -45.313 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -565.461432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311938 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.094 local terms energy: -166.251239 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -39.399 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -538.621046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.621046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.634165 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -151.776 Base-Backbone interact. energy: -1.201 local terms energy: -161.005936 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -44.174 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -539.853965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889240 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -163.874 Base-Backbone interact. energy: -1.342 local terms energy: -150.042061 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -36.913 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -519.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.244461 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.555 local terms energy: -149.496393 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -38.534 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -514.082222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126518 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.561 local terms energy: -148.940066 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -40.119 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -491.769122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438915 (E_RNA) where: Base-Base interactions energy: -349.717 where: short stacking energy: -141.926 Base-Backbone interact. energy: -2.257 local terms energy: -141.464504 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -35.156 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -467.033212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.033212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507220 (E_RNA) where: Base-Base interactions energy: -333.715 where: short stacking energy: -144.555 Base-Backbone interact. energy: -1.406 local terms energy: -132.386060 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -29.687 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -432.510276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.680642 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.203 local terms energy: -139.053402 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -421.469425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.763201 (E_RNA) where: Base-Base interactions energy: -304.323 where: short stacking energy: -133.569 Base-Backbone interact. energy: -1.050 local terms energy: -118.390150 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -26.045 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -575.440466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702819 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.344 local terms energy: -162.112522 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -561.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150913 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -167.180 Base-Backbone interact. energy: -1.265 local terms energy: -158.777546 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -545.839803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797155 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.589 local terms energy: -144.916637 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -38.831 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -532.199368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832254 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.586 local terms energy: -144.653028 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.900 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -531.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.099464 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.184 local terms energy: -148.329815 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.153 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -497.325071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366045 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -138.410 Base-Backbone interact. energy: -1.206 local terms energy: -142.486781 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -33.014 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -495.791674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926044 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -141.791 Base-Backbone interact. energy: -1.090 local terms energy: -132.458735 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.194 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -454.502393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.502393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547379 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.410 local terms energy: -133.672440 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -423.156362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.156362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.075448 (E_RNA) where: Base-Base interactions energy: -308.382 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.894 local terms energy: -114.799963 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -398.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.293395 (E_RNA) where: Base-Base interactions energy: -290.097 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.300 local terms energy: -110.895824 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 3.117 (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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -575.052326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484338 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.437 local terms energy: -151.722665 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.818 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -584.949213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630952 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -160.840 Base-Backbone interact. energy: 0.443 local terms energy: -175.425783 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.169 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -540.982471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482702 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.085 local terms energy: -164.474932 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -37.572 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -550.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740289 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.280 local terms energy: -152.764973 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -36.242 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -533.427883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875946 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -158.410 Base-Backbone interact. energy: -1.741 local terms energy: -153.899557 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -518.856738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954755 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.288 local terms energy: -153.117536 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -498.524073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998134 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.587 local terms energy: -137.264215 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -434.684549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.684549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177593 (E_RNA) where: Base-Base interactions energy: -302.633 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.834 local terms energy: -135.710557 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -443.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648202 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.827 local terms energy: -116.191839 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -26.761 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -407.334943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.334943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.318985 (E_RNA) where: Base-Base interactions energy: -291.856 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.429 local terms energy: -120.034034 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.984 (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: 206 Temperature: 0.900000 Total energy: -578.580816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307414 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.583 local terms energy: -179.205076 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -568.272593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182289 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.395 local terms energy: -168.568613 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -41.032 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -560.488292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799259 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -165.639 Base-Backbone interact. energy: 1.025 local terms energy: -163.682388 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -43.480 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -536.763772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199438 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -162.902 Base-Backbone interact. energy: -1.301 local terms energy: -147.228905 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.541 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: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -544.269587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995918 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.530 local terms energy: -152.539157 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -498.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903936 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.090 local terms energy: -149.736501 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.135 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -435.496802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.496802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.516366 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.946 local terms energy: -148.176384 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -504.355513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.048534 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.327 local terms energy: -149.910878 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.719 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -459.774358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.084674 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.035 local terms energy: -132.189805 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -421.221638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.221638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.458665 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.737 local terms energy: -111.426514 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -576.910231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581445 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -166.166 Base-Backbone interact. energy: -1.415 local terms energy: -160.064287 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -43.470 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -552.108207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.108207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517661 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.705 local terms energy: -156.667916 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -40.303 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -560.734263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133465 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -174.087 Base-Backbone interact. energy: -1.611 local terms energy: -153.953552 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -533.150596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621073 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.439 local terms energy: -155.617501 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -35.018 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -510.367831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.772899 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.887 local terms energy: -144.582592 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -32.966 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -487.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089372 (E_RNA) where: Base-Base interactions energy: -346.411 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.177 local terms energy: -143.501233 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.188 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -483.400705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.400705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.247130 (E_RNA) where: Base-Base interactions energy: -342.539 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.922 local terms energy: -144.786660 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.846 (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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -499.864991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.864991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050877 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.209 local terms energy: -143.988401 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -38.534 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -438.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.825675 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -120.991 Base-Backbone interact. energy: -1.569 local terms energy: -125.222157 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -414.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863985 (E_RNA) where: Base-Base interactions energy: -299.462 where: short stacking energy: -135.331 Base-Backbone interact. energy: 0.226 local terms energy: -117.627701 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -26.013 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -579.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275742 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.855 local terms energy: -169.071158 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 1.964 (S_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: 208 Temperature: 0.950000 Total energy: -556.030477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074717 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -171.039 Base-Backbone interact. energy: -1.703 local terms energy: -172.655710 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.799 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -561.647781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883185 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -173.730 Base-Backbone interact. energy: -2.456 local terms energy: -161.289827 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -43.674 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -544.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409806 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.314 local terms energy: -150.778898 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -43.498 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -493.341627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022088 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -143.248 Base-Backbone interact. energy: -1.561 local terms energy: -150.942076 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -34.204 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -494.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.099964 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.806 local terms energy: -130.714472 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -35.312 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -484.436421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499902 (E_RNA) where: Base-Base interactions energy: -352.032 where: short stacking energy: -143.528 Base-Backbone interact. energy: -2.318 local terms energy: -132.149561 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -39.535 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -459.031611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.609071 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.447 local terms energy: -142.126798 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.278 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -434.701127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.701127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.967577 (E_RNA) where: Base-Base interactions energy: -311.096 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.343 local terms energy: -124.529087 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -385.211002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.558385 (E_RNA) where: Base-Base interactions energy: -276.083 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.116 local terms energy: -117.360041 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -570.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874722 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.923 local terms energy: -161.320092 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -574.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895368 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -174.246 Base-Backbone interact. energy: -1.652 local terms energy: -170.150120 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -42.927 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -548.240207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.240207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363642 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -170.858 Base-Backbone interact. energy: 0.401 local terms energy: -149.987446 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 1.123 (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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -535.636759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.636759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983641 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.607 local terms energy: -153.768280 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -40.730 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -489.384749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013090 (E_RNA) where: Base-Base interactions energy: -347.875 where: short stacking energy: -147.835 Base-Backbone interact. energy: 0.646 local terms energy: -143.783925 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -29.050 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -497.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.821087 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.820 local terms energy: -128.901039 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -507.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461642 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.491 local terms energy: -138.687655 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.442 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -453.509973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.509973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213531 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.402 local terms energy: -135.335385 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -34.919 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -431.738211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.611408 (E_RNA) where: Base-Base interactions energy: -305.424 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.691 local terms energy: -131.495561 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 5.873 (S_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: 209 Temperature: 1.350000 Total energy: -423.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.798264 (E_RNA) where: Base-Base interactions energy: -307.918 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.172 local terms energy: -121.708439 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -576.688664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779716 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -165.529 Base-Backbone interact. energy: -2.029 local terms energy: -169.289404 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -560.342830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228263 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -160.491 Base-Backbone interact. energy: -1.106 local terms energy: -171.572558 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -43.451 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -543.261754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624742 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -161.903 Base-Backbone interact. energy: -2.062 local terms energy: -147.911404 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.463 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -534.135581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671016 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -165.394 Base-Backbone interact. energy: -1.241 local terms energy: -153.952507 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 1.535 (S_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: 210 Temperature: 1.100000 Total energy: -527.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280818 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -163.378 Base-Backbone interact. energy: 2.001 local terms energy: -142.870268 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -43.410 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -492.949289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209767 (E_RNA) where: Base-Base interactions energy: -349.527 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.732 local terms energy: -144.951373 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -33.610 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -478.842761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.842761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586442 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.425 local terms energy: -131.282918 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -28.848 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: 210 Temperature: 1.250000 Total energy: -488.598347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.240564 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -152.819 Base-Backbone interact. energy: -1.536 local terms energy: -118.522908 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -34.823 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -448.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.329717 (E_RNA) where: Base-Base interactions energy: -327.343 where: short stacking energy: -143.603 Base-Backbone interact. energy: 0.519 local terms energy: -127.505725 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -424.478832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.425630 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -146.913 Base-Backbone interact. energy: -1.037 local terms energy: -120.744762 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 3.947 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -583.189166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495355 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.312 local terms energy: -159.836264 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.350 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -571.417493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936316 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -166.532 Base-Backbone interact. energy: -1.465 local terms energy: -158.839379 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -537.446228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590688 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.222 local terms energy: -156.359626 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -546.615986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454443 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.289 local terms energy: -148.900627 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -530.526764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.512037 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -157.162 Base-Backbone interact. energy: -1.047 local terms energy: -152.744827 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -36.641 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -487.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031466 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.739 local terms energy: -134.283195 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.057 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345888 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.951 local terms energy: -147.544791 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -37.875 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -452.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.432563 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -136.171 Base-Backbone interact. energy: -1.283 local terms energy: -143.742198 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 4.797 (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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -469.447876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.285553 (E_RNA) where: Base-Base interactions energy: -333.974 where: short stacking energy: -140.037 Base-Backbone interact. energy: -1.287 local terms energy: -136.024568 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. 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: -437.681162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.968642 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.250 local terms energy: -126.474713 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -571.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329455 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -160.016 Base-Backbone interact. energy: -1.375 local terms energy: -165.824650 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.419 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -557.556816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032114 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.867 local terms energy: -161.688253 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.108 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -543.992944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417898 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.296 local terms energy: -149.041901 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -545.964173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.424298 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -162.121 Base-Backbone interact. energy: -1.400 local terms energy: -155.254889 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -38.969 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -511.838570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.589618 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -152.739 Base-Backbone interact. energy: -3.474 local terms energy: -147.983500 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -42.033 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -507.953913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.953913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630337 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.964 local terms energy: -150.588214 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -36.849 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -488.185662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.185662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212785 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -147.678 Base-Backbone interact. energy: -2.348 local terms energy: -133.555956 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -37.545 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -476.204913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.123334 (E_RNA) where: Base-Base interactions energy: -333.376 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.024 local terms energy: -144.722713 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -35.310 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: 212 Temperature: 1.300000 Total energy: -425.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.948073 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -119.875 Base-Backbone interact. energy: -1.406 local terms energy: -119.734962 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -434.319461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.617965 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -131.501 Base-Backbone interact. energy: 1.887 local terms energy: -121.665214 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -26.535 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -586.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055006 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -170.175 Base-Backbone interact. energy: -1.388 local terms energy: -172.005974 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -45.458 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -545.565343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539719 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -167.052 Base-Backbone interact. energy: -1.091 local terms energy: -153.900177 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -576.508761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.508761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221643 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.413 local terms energy: -169.020418 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.503 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: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -548.257283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433297 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.736 local terms energy: -156.878879 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.216 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -510.778963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238861 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.487 local terms energy: -152.888121 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -41.196 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -517.275756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.112570 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -139.622 Base-Backbone interact. energy: -1.505 local terms energy: -152.805117 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -36.034 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -488.942551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630078 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -143.361 Base-Backbone interact. energy: 0.683 local terms energy: -143.856484 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -27.194 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -477.068938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.068938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.343436 (E_RNA) where: Base-Base interactions energy: -333.266 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.594 local terms energy: -144.483635 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 1.274 (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: 213 Temperature: 1.300000 Total energy: -418.304759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.392155 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -116.643 Base-Backbone interact. energy: -2.259 local terms energy: -121.459704 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.775 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -436.419771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.419771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.632043 (E_RNA) where: Base-Base interactions energy: -320.827 where: short stacking energy: -138.318 Base-Backbone interact. energy: 1.364 local terms energy: -119.168968 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -24.301 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -577.448050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791628 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.940 local terms energy: -161.569846 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -41.001 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -566.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989608 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.961 local terms energy: -153.481342 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.299 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -554.326887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878850 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -166.747 Base-Backbone interact. energy: -1.062 local terms energy: -158.359104 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -39.086 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -529.944637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.944637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380042 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -162.975 Base-Backbone interact. energy: -2.337 local terms energy: -159.416992 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -43.151 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: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -533.218376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394599 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.751 local terms energy: -151.325888 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.843 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: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -529.148017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915393 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.733 local terms energy: -149.086524 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 2.767 (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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -510.653222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097942 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.520 local terms energy: -147.245332 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -41.819 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -478.425849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.425849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.802742 (E_RNA) where: Base-Base interactions energy: -344.550 where: short stacking energy: -139.924 Base-Backbone interact. energy: -2.122 local terms energy: -134.130867 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -26.541 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -446.346094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.346094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.226404 (E_RNA) where: Base-Base interactions energy: -317.875 where: short stacking energy: -126.449 Base-Backbone interact. energy: -1.806 local terms energy: -129.544916 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -419.272720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.272720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.726669 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.960 local terms energy: -116.405667 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -27.973 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -573.029247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196721 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.119 local terms energy: -157.451713 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -39.835 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -574.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607413 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -174.250 Base-Backbone interact. energy: -1.009 local terms energy: -166.662754 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -42.055 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -557.702419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218057 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.237 local terms energy: -156.004527 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.516 (S_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: 215 Temperature: 1.050000 Total energy: -537.709453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777599 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -167.604 Base-Backbone interact. energy: 0.408 local terms energy: -150.369591 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -534.711104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857644 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.832 local terms energy: -148.026712 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -34.470 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -508.234493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077795 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.988 local terms energy: -141.897333 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -37.596 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: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -505.221136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535976 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.751 local terms energy: -154.045019 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.245 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -472.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987927 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.372 local terms energy: -133.520774 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -460.023156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772257 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -120.990 Base-Backbone interact. energy: 0.324 local terms energy: -128.047590 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -32.542 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -433.475373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.215253 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -125.599 Base-Backbone interact. energy: -2.579 local terms energy: -126.400379 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 8.740 (S_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: 216 Temperature: 0.900000 Total energy: -576.939094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471977 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.561 local terms energy: -162.676982 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.014 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -553.955910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192558 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.669 local terms energy: -154.558446 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -543.372120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950393 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.835 local terms energy: -169.756055 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -44.676 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -544.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501837 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -165.609 Base-Backbone interact. energy: -2.432 local terms energy: -147.218424 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.455 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -531.101453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800268 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -153.009 Base-Backbone interact. energy: -1.581 local terms energy: -161.065566 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257591 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.554 local terms energy: -158.373605 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -503.774307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.774307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235971 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.545 local terms energy: -150.790516 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -42.763 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -458.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576070 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -125.395 Base-Backbone interact. energy: 0.428 local terms energy: -134.888230 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -25.209 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -459.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916212 (E_RNA) where: Base-Base interactions energy: -320.055 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.571 local terms energy: -140.289551 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -36.563 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -417.716900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.535293 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -127.666 Base-Backbone interact. energy: 0.096 local terms energy: -141.593277 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 6.818 (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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -576.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090631 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -163.595 Base-Backbone interact. energy: -1.792 local terms energy: -165.278476 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.632 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -551.409912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045265 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.759 local terms energy: -155.583867 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -43.296 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -546.506694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039742 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -152.533 Base-Backbone interact. energy: -4.081 local terms energy: -157.424278 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 1.533 (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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -523.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149154 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -160.551 Base-Backbone interact. energy: -1.689 local terms energy: -150.254939 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -30.691 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -529.262972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402881 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.324 local terms energy: -158.322541 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.598 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -496.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.845155 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.929 local terms energy: -148.494889 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -511.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076454 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -152.773 Base-Backbone interact. energy: 1.882 local terms energy: -161.926086 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -35.351 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -467.380711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530082 (E_RNA) where: Base-Base interactions energy: -322.004 where: short stacking energy: -132.799 Base-Backbone interact. energy: -2.198 local terms energy: -145.328332 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -30.230 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -456.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.587978 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.618 local terms energy: -129.581157 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -425.075536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.075536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.715954 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -117.824 Base-Backbone interact. energy: 0.455 local terms energy: -110.103449 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -26.883 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -583.381357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734447 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.630 local terms energy: -169.950921 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -556.230551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120593 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -164.308 Base-Backbone interact. energy: -2.050 local terms energy: -170.207200 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -44.037 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -543.743938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542031 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -156.432 Base-Backbone interact. energy: 1.072 local terms energy: -164.236582 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -34.950 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -536.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180829 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.661 local terms energy: -163.227631 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -39.511 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -509.978933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.978933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579064 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.834 local terms energy: -146.026748 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -526.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981845 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -146.768 Base-Backbone interact. energy: -1.707 local terms energy: -153.726219 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -41.521 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -497.166160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965483 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.776 local terms energy: -142.487657 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -486.500099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.500099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.428487 (E_RNA) where: Base-Base interactions energy: -357.337 where: short stacking energy: -147.469 Base-Backbone interact. energy: -1.618 local terms energy: -128.472985 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -35.847 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -457.508858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.508858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114026 (E_RNA) where: Base-Base interactions energy: -329.602 where: short stacking energy: -128.045 Base-Backbone interact. energy: 2.336 local terms energy: -133.848609 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -33.823 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -442.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.405557 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.600 local terms energy: -132.044251 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 4.418 (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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -579.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574629 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.930 local terms energy: -165.279459 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.125 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -563.190198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132954 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -175.968 Base-Backbone interact. energy: 0.209 local terms energy: -157.997633 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -44.192 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -545.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217011 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -161.955 Base-Backbone interact. energy: -2.801 local terms energy: -166.251680 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -41.647 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -535.970291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.970291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849751 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.552 local terms energy: -162.314951 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -41.531 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -533.583402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445326 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -163.077 Base-Backbone interact. energy: 0.459 local terms energy: -149.086753 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -40.445 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -526.704552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322587 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.375 local terms energy: -159.406959 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.618 (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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -496.046596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551373 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.682 local terms energy: -129.464061 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -36.558 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.086467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.747718 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.818 local terms energy: -142.310944 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -40.908 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -445.696510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.696510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364187 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.331 local terms energy: -128.583634 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.011 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -439.632454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.632454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.570774 (E_RNA) where: Base-Base interactions energy: -309.497 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.943 local terms energy: -131.131242 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -30.896 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.388510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442737 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.505 local terms energy: -152.053851 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 2.054 (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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -560.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377609 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.174 local terms energy: -167.028116 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -527.822547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761077 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -151.402 Base-Backbone interact. energy: -1.386 local terms energy: -154.571405 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -536.330447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168062 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.534 local terms energy: -156.421664 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -533.835171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.782141 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -158.213 Base-Backbone interact. energy: -2.070 local terms energy: -145.810663 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -41.261 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.194414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.194414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980746 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.605 local terms energy: -149.001956 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.911 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -503.461165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.461165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620438 (E_RNA) where: Base-Base interactions energy: -368.200 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.668 local terms energy: -136.752208 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -34.850 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -497.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.392546 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -148.603 Base-Backbone interact. energy: -1.017 local terms energy: -131.628731 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -35.435 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -420.116305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.740568 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -129.880 Base-Backbone interact. energy: 0.857 local terms energy: -123.987797 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.341 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -458.159891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.884399 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -132.482 Base-Backbone interact. energy: -1.073 local terms energy: -123.709590 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.772 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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -581.580662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385870 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.966 local terms energy: -162.076427 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.805 (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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -548.439138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699987 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.787 local terms energy: -158.853070 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -545.174948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893590 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -169.601 Base-Backbone interact. energy: 0.078 local terms energy: -160.002417 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.430 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -545.261577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059259 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -164.500 Base-Backbone interact. energy: -2.043 local terms energy: -161.683721 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -42.674 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -526.545103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280335 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -147.546 Base-Backbone interact. energy: -1.205 local terms energy: -147.557806 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -514.073227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381249 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.467 local terms energy: -141.147593 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.308 (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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -509.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279542 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -165.828 Base-Backbone interact. energy: -2.027 local terms energy: -142.454308 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.378 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -470.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.287845 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -141.783 Base-Backbone interact. energy: 2.692 local terms energy: -132.162318 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. 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: -451.418019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.418019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.273753 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -125.587 Base-Backbone interact. energy: -1.838 local terms energy: -127.227927 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -25.591 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -401.916516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.916516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.841184 (E_RNA) where: Base-Base interactions energy: -280.833 where: short stacking energy: -114.299 Base-Backbone interact. energy: -1.582 local terms energy: -121.425537 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -30.832 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -589.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729132 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -177.117 Base-Backbone interact. energy: 1.891 local terms energy: -159.051552 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.345 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -560.782795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380513 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -164.871 Base-Backbone interact. energy: -1.271 local terms energy: -163.641539 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.404 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -543.271050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224903 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -162.166 Base-Backbone interact. energy: -1.487 local terms energy: -157.710937 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.306 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -536.642167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.642167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444618 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.107 local terms energy: -154.696690 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.211 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -514.693317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.693317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.932847 (E_RNA) where: Base-Base interactions energy: -357.735 where: short stacking energy: -148.947 Base-Backbone interact. energy: -1.546 local terms energy: -157.651933 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -510.029393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.029393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245666 (E_RNA) where: Base-Base interactions energy: -364.416 where: short stacking energy: -150.805 Base-Backbone interact. energy: -1.723 local terms energy: -146.106896 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.059 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -502.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002054 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -150.858 Base-Backbone interact. energy: 2.337 local terms energy: -130.835334 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -34.642 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -449.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560206 (E_RNA) where: Base-Base interactions energy: -316.721 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.346 local terms energy: -133.493940 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -27.808 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -425.587718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.587718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.003863 (E_RNA) where: Base-Base interactions energy: -296.312 where: short stacking energy: -122.017 Base-Backbone interact. energy: -3.484 local terms energy: -127.207968 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -29.364 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -394.534355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.534355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.870064 (E_RNA) where: Base-Base interactions energy: -287.268 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.206 local terms energy: -110.396877 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -22.169 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -586.399657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937132 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.729 local terms energy: -148.280200 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -557.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947767 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -177.504 Base-Backbone interact. energy: -0.462 local terms energy: -164.634143 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -42.592 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -553.741439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507637 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -179.941 Base-Backbone interact. energy: -2.520 local terms energy: -163.792290 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 1.766 (S_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: 223 Temperature: 1.050000 Total energy: -538.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235902 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -158.754 Base-Backbone interact. energy: -1.152 local terms energy: -159.504103 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -44.006 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -517.116716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652990 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -153.788 Base-Backbone interact. energy: -1.107 local terms energy: -146.157963 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -29.322 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -479.965611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374770 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.279 local terms energy: -143.662076 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -32.306 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -500.947770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.947770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.003176 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -144.704 Base-Backbone interact. energy: -2.153 local terms energy: -140.805964 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.837 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -465.249631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.249631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420671 (E_RNA) where: Base-Base interactions energy: -326.314 where: short stacking energy: -142.210 Base-Backbone interact. energy: -1.595 local terms energy: -139.511562 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -36.616 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -447.228518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.228518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908924 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.505 local terms energy: -126.613250 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -30.448 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -413.042155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296955 (E_RNA) where: Base-Base interactions energy: -295.389 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.628 local terms energy: -120.280535 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -27.552 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -571.132517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318587 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -161.532 Base-Backbone interact. energy: 0.150 local terms energy: -167.541280 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -41.772 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -572.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584224 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.718 local terms energy: -169.078315 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -552.809064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623321 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -171.783 Base-Backbone interact. energy: 0.721 local terms energy: -158.819354 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -41.248 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -543.013874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301644 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.777 local terms energy: -156.095034 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -44.883 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -519.815853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.815853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190279 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.759 local terms energy: -163.632686 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 2.374 (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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -521.939750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.496553 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.237 local terms energy: -148.140157 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -499.074693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.074693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560760 (E_RNA) where: Base-Base interactions energy: -359.301 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.585 local terms energy: -141.674404 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -30.750 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -489.241854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.446868 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -149.938 Base-Backbone interact. energy: 3.368 local terms energy: -137.145968 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.762 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -440.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.261012 (E_RNA) where: Base-Base interactions energy: -301.250 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.571 local terms energy: -141.439567 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -28.913 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -404.774708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.774708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.074784 (E_RNA) where: Base-Base interactions energy: -287.963 where: short stacking energy: -107.815 Base-Backbone interact. energy: 0.604 local terms energy: -117.716084 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -566.259555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263445 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.384 local terms energy: -162.949932 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -38.328 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -572.811367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751775 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.214 local terms energy: -158.435750 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.371 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -534.668692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.668692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752198 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.689 local terms energy: -146.984217 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -42.500 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -539.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183964 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.376 local terms energy: -163.123758 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.712 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -491.448700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.448700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804990 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -142.011 Base-Backbone interact. energy: 2.280 local terms energy: -133.030067 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -32.333 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -498.625228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599176 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -145.122 Base-Backbone interact. energy: 1.276 local terms energy: -143.352144 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -509.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.919881 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.631 local terms energy: -138.505553 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -43.200 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -470.026969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.026969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746440 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -146.883 Base-Backbone interact. energy: 2.723 local terms energy: -134.037763 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.130 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -439.235169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.235169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.789380 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.949 local terms energy: -123.597007 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -33.334 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -435.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.336209 (E_RNA) where: Base-Base interactions energy: -313.245 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.591 local terms energy: -124.500349 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -583.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159029 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.547 local terms energy: -172.657155 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -559.288984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013242 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.820 local terms energy: -164.854416 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.324 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -545.965183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585633 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -164.249 Base-Backbone interact. energy: -1.323 local terms energy: -165.651378 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -516.340607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548606 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.406 local terms energy: -150.528960 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -501.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362845 (E_RNA) where: Base-Base interactions energy: -352.969 where: short stacking energy: -143.340 Base-Backbone interact. energy: -1.528 local terms energy: -148.866004 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.542 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -508.732672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686651 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -156.433 Base-Backbone interact. energy: -1.712 local terms energy: -139.172725 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -39.281 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -473.217498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.217498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912874 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -150.799 Base-Backbone interact. energy: -1.304 local terms energy: -146.253155 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 4.695 (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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -460.335773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.818029 (E_RNA) where: Base-Base interactions energy: -319.040 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.071 local terms energy: -143.706690 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -34.805 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -436.582632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.582632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.549483 (E_RNA) where: Base-Base interactions energy: -322.149 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.201 local terms energy: -116.199532 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -415.361570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.361570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383469 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -122.903 Base-Backbone interact. energy: -2.643 local terms energy: -118.233813 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -31.303 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -575.409069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232044 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -164.431 Base-Backbone interact. energy: 1.694 local terms energy: -171.824710 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -40.952 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -549.285893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559230 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.509 local terms energy: -154.081076 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -37.243 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -523.168234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718681 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -151.317 Base-Backbone interact. energy: 0.111 local terms energy: -151.423945 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -35.126 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -524.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916090 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -167.978 Base-Backbone interact. energy: -1.171 local terms energy: -153.064928 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -43.292 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -518.696138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183651 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -154.524 Base-Backbone interact. energy: -2.133 local terms energy: -149.681573 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.809 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -470.107873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.107873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120102 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -146.685 Base-Backbone interact. energy: 0.790 local terms energy: -147.304760 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -40.554 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -490.219301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.144299 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -149.920 Base-Backbone interact. energy: 0.696 local terms energy: -141.273315 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -480.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079362 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.837 local terms energy: -119.938917 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -444.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.944868 (E_RNA) where: Base-Base interactions energy: -322.630 where: short stacking energy: -135.477 Base-Backbone interact. energy: -1.075 local terms energy: -123.240479 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.564 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -439.355946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.355946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651200 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.789 local terms energy: -133.926906 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -36.157 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -577.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033934 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.449 local terms energy: -164.145857 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.517 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -562.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461557 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -164.376 Base-Backbone interact. energy: -1.439 local terms energy: -163.785105 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -37.105 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -548.663159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975282 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.062 local terms energy: -156.934330 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -39.164 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -520.787423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652091 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -153.904 Base-Backbone interact. energy: -2.140 local terms energy: -149.738587 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.275 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -520.523773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988411 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -158.367 Base-Backbone interact. energy: -1.832 local terms energy: -150.553182 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.308 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -476.966867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.460064 (E_RNA) where: Base-Base interactions energy: -330.255 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.573 local terms energy: -147.632181 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -37.171 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -474.692302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.409479 (E_RNA) where: Base-Base interactions energy: -332.744 where: short stacking energy: -146.699 Base-Backbone interact. energy: -1.431 local terms energy: -142.234840 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.992 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -449.786258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.993476 (E_RNA) where: Base-Base interactions energy: -310.245 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.504 local terms energy: -141.244660 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -30.345 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -432.622488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.622488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.829873 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -128.401 Base-Backbone interact. energy: -2.070 local terms energy: -121.050072 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -32.291 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -380.024704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.024704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124624 (E_RNA) where: Base-Base interactions energy: -275.665 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.877 local terms energy: -106.583138 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -15.502 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: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -587.741933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187055 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.168 local terms energy: -160.332315 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -43.758 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -566.986603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749785 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -169.462 Base-Backbone interact. energy: 0.011 local terms energy: -164.909193 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -551.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009531 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.414 local terms energy: -163.981984 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.104 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -543.280887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512792 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.519 local terms energy: -154.680854 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.716 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -524.403784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.619702 (E_RNA) where: Base-Base interactions energy: -375.806 where: short stacking energy: -167.741 Base-Backbone interact. energy: 0.775 local terms energy: -150.588779 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -37.558 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: 229 Temperature: 1.150000 Total energy: -488.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772533 (E_RNA) where: Base-Base interactions energy: -348.829 where: short stacking energy: -153.175 Base-Backbone interact. energy: 0.182 local terms energy: -140.124763 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.025 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -484.777057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967435 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.348 local terms energy: -145.084893 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -39.021 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -451.874210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.874210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.556144 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.261 local terms energy: -133.554437 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -30.771 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -454.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.415375 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.296 local terms energy: -135.117720 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -33.045 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -400.762462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.933627 (E_RNA) where: Base-Base interactions energy: -294.118 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.583 local terms energy: -107.232018 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -581.891227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961490 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -181.523 Base-Backbone interact. energy: -0.809 local terms energy: -159.844663 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -42.954 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -558.468222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191670 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -163.866 Base-Backbone interact. energy: -2.076 local terms energy: -154.246652 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -39.939 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -541.127640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.127640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179125 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -158.250 Base-Backbone interact. energy: -2.349 local terms energy: -158.479886 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.370 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -508.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.488896 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -135.545 Base-Backbone interact. energy: -3.014 local terms energy: -149.247650 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -34.109 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035815 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.664 local terms energy: -140.338280 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -485.298641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484368 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.800 local terms energy: -142.926620 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -36.501 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.695812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.695812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865387 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -146.184 Base-Backbone interact. energy: -2.189 local terms energy: -130.867740 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -41.463 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -453.021843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.628638 (E_RNA) where: Base-Base interactions energy: -327.916 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.942 local terms energy: -125.770064 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -30.036 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -462.646010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.646010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.803330 (E_RNA) where: Base-Base interactions energy: -318.432 where: short stacking energy: -127.011 Base-Backbone interact. energy: -1.600 local terms energy: -143.771480 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -34.066 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -399.958092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.958092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.055256 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.720 local terms energy: -118.914845 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 4.097 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -569.240527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630941 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.231 local terms energy: -171.026970 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -42.397 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -568.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734211 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -160.034 Base-Backbone interact. energy: -1.627 local terms energy: -164.376343 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -557.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827173 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -165.653 Base-Backbone interact. energy: -1.768 local terms energy: -157.777494 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.517 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -530.411594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.411594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494819 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.161 local terms energy: -149.522974 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -514.792756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.792756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820169 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -155.226 Base-Backbone interact. energy: -1.306 local terms energy: -149.609341 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -33.583 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -454.429642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.429642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.451970 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -122.325 Base-Backbone interact. energy: -1.602 local terms energy: -120.869869 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -23.974 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -500.007038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.007038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416269 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.210 local terms energy: -144.595018 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.217 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -455.331464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.331464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.537216 (E_RNA) where: Base-Base interactions energy: -329.045 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.657 local terms energy: -131.834473 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -466.367157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.367157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.250069 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -132.981 Base-Backbone interact. energy: -1.669 local terms energy: -138.432833 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 1.883 (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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -436.313202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637014 (E_RNA) where: Base-Base interactions energy: -314.519 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.579 local terms energy: -123.539486 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -27.742 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -577.003674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385413 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -171.680 Base-Backbone interact. energy: -1.401 local terms energy: -170.552473 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.060 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -569.572085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491652 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -163.597 Base-Backbone interact. energy: 0.313 local terms energy: -162.313877 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -42.860 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -544.793924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.793924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300525 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -160.364 Base-Backbone interact. energy: -1.035 local terms energy: -150.761637 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.960 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -545.080790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.080790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481570 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.423 local terms energy: -160.378263 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.847 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -510.979105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.979105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.764128 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -149.245 Base-Backbone interact. energy: -1.132 local terms energy: -148.108425 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -499.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790714 (E_RNA) where: Base-Base interactions energy: -365.746 where: short stacking energy: -152.165 Base-Backbone interact. energy: 2.957 local terms energy: -138.001592 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.909 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -501.038185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.701944 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.057 local terms energy: -148.655960 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -40.277 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -459.183942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.183942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312153 (E_RNA) where: Base-Base interactions energy: -315.145 where: short stacking energy: -143.127 Base-Backbone interact. energy: -1.266 local terms energy: -144.901356 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -454.479652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.479652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110003 (E_RNA) where: Base-Base interactions energy: -343.926 where: short stacking energy: -141.063 Base-Backbone interact. energy: 2.007 local terms energy: -119.191591 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -410.609668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073527 (E_RNA) where: Base-Base interactions energy: -284.464 where: short stacking energy: -111.252 Base-Backbone interact. energy: -1.636 local terms energy: -124.974088 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -581.514193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066008 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -177.614 Base-Backbone interact. energy: 0.007 local terms energy: -174.157075 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -45.369 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: 233 Temperature: 0.950000 Total energy: -567.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390832 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.761 local terms energy: -150.955741 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 1.901 (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: 233 Temperature: 1.000000 Total energy: -550.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233925 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -159.831 Base-Backbone interact. energy: -1.501 local terms energy: -165.494535 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -37.747 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -534.890117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941005 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.610 local terms energy: -147.057656 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.633 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -538.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032270 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -163.832 Base-Backbone interact. energy: -1.818 local terms energy: -158.102406 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -44.961 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -498.804852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.804852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018553 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -154.875 Base-Backbone interact. energy: -1.541 local terms energy: -132.411948 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.075 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -513.167565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.924231 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -142.432 Base-Backbone interact. energy: -2.305 local terms energy: -156.161550 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.799 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -463.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.738970 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.561 local terms energy: -142.880289 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -37.028 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -442.231407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612887 (E_RNA) where: Base-Base interactions energy: -316.055 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.423 local terms energy: -127.135270 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -22.034 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -415.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273487 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.519 local terms energy: -115.222066 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -20.373 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -580.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220147 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.323 local terms energy: -162.151718 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -39.118 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -566.479702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498281 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -165.322 Base-Backbone interact. energy: -2.481 local terms energy: -152.320024 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -42.525 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -546.386959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846100 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.809 local terms energy: -171.045196 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -47.945 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -531.442209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964117 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -163.909 Base-Backbone interact. energy: 0.625 local terms energy: -156.841610 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.666 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -542.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049313 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.355 local terms energy: -163.886417 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -38.665 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -497.061259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.061259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554979 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.639 local terms energy: -143.449049 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -38.448 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -485.787836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924436 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.753 local terms energy: -148.079645 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -35.330 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -485.218746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.218746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.598176 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.967 local terms energy: -137.358889 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -32.751 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -444.467355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.060147 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.054 local terms energy: -124.370755 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.476 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -408.730206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.730206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.741716 (E_RNA) where: Base-Base interactions energy: -288.110 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.333 local terms energy: -122.297914 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -29.789 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -573.241843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142264 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.530 local terms energy: -145.541443 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.240 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -574.525924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004499 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -171.005 Base-Backbone interact. energy: -1.077 local terms energy: -162.307396 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.414 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -562.441104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689213 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -162.833 Base-Backbone interact. energy: -2.467 local terms energy: -171.708181 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -44.720 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -537.306215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783640 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.799 local terms energy: -161.892514 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -528.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584811 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -159.985 Base-Backbone interact. energy: -1.202 local terms energy: -132.086298 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -40.777 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -499.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433442 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.192 local terms energy: -133.163669 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -32.812 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -506.096934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.426254 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -143.678 Base-Backbone interact. energy: -1.004 local terms energy: -136.787998 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -500.475026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.591419 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.666 local terms energy: -142.526253 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -41.119 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -419.549471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.549471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.816109 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.662 local terms energy: -111.876597 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -21.802 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -457.729418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592394 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -129.611 Base-Backbone interact. energy: -1.900 local terms energy: -124.321445 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -34.871 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -574.639590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.639590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970067 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -168.480 Base-Backbone interact. energy: -1.998 local terms energy: -160.482203 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.128 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.722366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.722366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957806 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.940 local terms energy: -165.194166 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -37.432 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -558.245769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545521 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -167.645 Base-Backbone interact. energy: -1.199 local terms energy: -162.950126 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -542.336670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.670017 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.314 local terms energy: -156.608491 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -44.039 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -512.420895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.420895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666428 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.700 local terms energy: -138.128236 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -35.844 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -502.749767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.574549 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.045 local terms energy: -151.618377 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -38.784 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -514.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485100 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -157.109 Base-Backbone interact. energy: -1.308 local terms energy: -137.247883 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -485.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445038 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -142.336 Base-Backbone interact. energy: -1.855 local terms energy: -157.182969 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 4.904 (S_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: 236 Temperature: 1.300000 Total energy: -436.856619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.856619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963121 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.092 local terms energy: -138.541981 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -441.398610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.448144 (E_RNA) where: Base-Base interactions energy: -322.190 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.774 local terms energy: -119.484630 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -29.043 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: 237 Temperature: 0.900000 Total energy: -579.508201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715026 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.824 local terms energy: -161.576615 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -566.626516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.626516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031987 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.409 local terms energy: -168.500669 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -42.674 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -558.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493127 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -167.085 Base-Backbone interact. energy: -1.917 local terms energy: -164.147396 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -528.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268080 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.830 local terms energy: -158.816740 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -43.963 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -522.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233172 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.404 local terms energy: -153.589805 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -45.462 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -509.053312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.053312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.310243 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.536 local terms energy: -144.724733 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -36.231 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -490.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902495 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -144.625 Base-Backbone interact. energy: -1.639 local terms energy: -141.936064 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -454.209322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.209322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308781 (E_RNA) where: Base-Base interactions energy: -322.294 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.891 local terms energy: -134.123844 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 3.099 (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: 237 Temperature: 1.300000 Total energy: -469.797125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030943 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -137.869 Base-Backbone interact. energy: -1.362 local terms energy: -145.079075 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -34.119 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -431.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.137698 (E_RNA) where: Base-Base interactions energy: -310.416 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.651 local terms energy: -121.070281 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -25.033 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -586.953345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622089 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -162.156 Base-Backbone interact. energy: -2.493 local terms energy: -156.357316 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.355 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -564.447860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651010 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -165.482 Base-Backbone interact. energy: -3.238 local terms energy: -162.791655 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -542.244667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444065 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.354 local terms energy: -158.098749 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -42.937 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -527.707200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137170 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -156.403 Base-Backbone interact. energy: 0.612 local terms energy: -148.823107 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -30.773 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -508.528709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.768010 (E_RNA) where: Base-Base interactions energy: -362.437 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.275 local terms energy: -146.055968 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -527.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.772170 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.771 local terms energy: -154.607671 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.591 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -471.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662706 (E_RNA) where: Base-Base interactions energy: -333.242 where: short stacking energy: -142.677 Base-Backbone interact. energy: -1.219 local terms energy: -138.201921 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -34.969 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -486.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.954509 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.690 local terms energy: -133.860461 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -33.691 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -446.957105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.957105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.144649 (E_RNA) where: Base-Base interactions energy: -337.426 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.781 local terms energy: -114.937174 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 6.188 (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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -450.934977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.934977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352090 (E_RNA) where: Base-Base interactions energy: -328.681 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.183 local terms energy: -124.854517 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -578.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355546 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.637 local terms energy: -167.077344 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.181 (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: 239 Temperature: 0.950000 Total energy: -555.295272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.295272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462994 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -165.421 Base-Backbone interact. energy: -2.065 local terms energy: -167.287800 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -545.494339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617282 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.320 local terms energy: -146.923802 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.868 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -530.657860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975161 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.516 local terms energy: -146.495565 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -527.463616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547874 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -149.642 Base-Backbone interact. energy: -1.107 local terms energy: -156.138226 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -37.346 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -497.392717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.392717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.092730 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -146.975 Base-Backbone interact. energy: -1.401 local terms energy: -146.595722 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -498.395495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611355 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -151.687 Base-Backbone interact. energy: -1.159 local terms energy: -148.441726 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -39.028 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: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -465.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.255861 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -133.133 Base-Backbone interact. energy: 0.402 local terms energy: -134.204910 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.163 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -446.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.737990 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.601 local terms energy: -119.376514 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -24.691 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -421.701222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.701222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.873420 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.505 local terms energy: -115.751176 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -22.382 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -567.066842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.066842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980942 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.978 local terms energy: -165.457013 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -554.881005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033203 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -166.194 Base-Backbone interact. energy: -1.565 local terms energy: -168.673561 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.700 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -548.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893669 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -170.231 Base-Backbone interact. energy: -1.343 local terms energy: -154.165518 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 4.713 (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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -528.168614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799881 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -153.428 Base-Backbone interact. energy: -2.131 local terms energy: -146.129845 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -499.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889409 (E_RNA) where: Base-Base interactions energy: -346.605 where: short stacking energy: -145.876 Base-Backbone interact. energy: -1.879 local terms energy: -152.405768 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -30.424 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -502.668498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.668498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205587 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.214 local terms energy: -145.402931 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -30.251 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -509.869089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929821 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.420 local terms energy: -152.578402 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -470.401338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486615 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.019 local terms energy: -119.317759 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -28.228 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -446.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239971 (E_RNA) where: Base-Base interactions energy: -312.406 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.465 local terms energy: -136.369121 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -36.083 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -445.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344500 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.575 local terms energy: -124.370041 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -573.770213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989474 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.465 local terms energy: -172.648686 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -42.240 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -578.460700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120924 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.937 local terms energy: -167.854910 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -39.836 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -546.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693340 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.490 local terms energy: -154.573296 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -534.967336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508146 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.615 local terms energy: -146.227472 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -38.968 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -525.087960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.087960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095946 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -146.880 Base-Backbone interact. energy: -2.188 local terms energy: -152.944303 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -37.627 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -507.458654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.458654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.004065 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.563 local terms energy: -148.012369 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -34.681 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -489.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.270399 (E_RNA) where: Base-Base interactions energy: -352.381 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.072 local terms energy: -137.817253 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -36.418 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -464.450050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.450050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.190998 (E_RNA) where: Base-Base interactions energy: -327.901 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.846 local terms energy: -138.444557 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -37.177 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -461.010199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.371697 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.386 local terms energy: -113.162712 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -434.531991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.531991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565213 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -122.733 Base-Backbone interact. energy: -1.081 local terms energy: -120.175106 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -23.418 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -577.803917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128007 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -174.792 Base-Backbone interact. energy: -2.415 local terms energy: -159.840728 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -45.468 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -560.547193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591537 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -166.640 Base-Backbone interact. energy: -1.581 local terms energy: -162.941215 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.075 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -557.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933910 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -156.235 Base-Backbone interact. energy: -1.380 local terms energy: -168.277598 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.933 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -538.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528228 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -154.104 Base-Backbone interact. energy: -1.933 local terms energy: -150.431447 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -45.208 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -524.921206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675520 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -146.490 Base-Backbone interact. energy: 0.368 local terms energy: -145.562557 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -30.771 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -523.643397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.643397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.756146 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.182 local terms energy: -146.983656 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.095 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -503.297378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.576174 (E_RNA) where: Base-Base interactions energy: -358.474 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.916 local terms energy: -146.186345 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.144 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -474.011987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221325 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -133.918 Base-Backbone interact. energy: -1.713 local terms energy: -128.039174 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 3.209 (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: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -460.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396741 (E_RNA) where: Base-Base interactions energy: -330.432 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.948 local terms energy: -130.017415 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.863 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: 242 Temperature: 1.350000 Total energy: -432.790775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.007865 (E_RNA) where: Base-Base interactions energy: -310.178 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.471 local terms energy: -122.359536 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -571.947363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959783 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.753 local terms energy: -165.419290 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.082 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -563.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723133 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -160.019 Base-Backbone interact. energy: 0.077 local terms energy: -158.386761 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -550.119514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037963 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -165.787 Base-Backbone interact. energy: 0.025 local terms energy: -155.827582 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -36.040 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -539.063368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281911 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.518 local terms energy: -153.568291 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -33.186 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: 243 Temperature: 1.100000 Total energy: -522.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.486627 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -151.448 Base-Backbone interact. energy: -1.232 local terms energy: -151.953997 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -37.301 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -524.248440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020526 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -158.649 Base-Backbone interact. energy: -1.225 local terms energy: -156.329849 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -496.175470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.175470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.151272 (E_RNA) where: Base-Base interactions energy: -352.400 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.319 local terms energy: -145.432253 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -33.165 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -449.964620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.415420 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.099 local terms energy: -136.406559 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -27.163 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -454.998188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.998188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.757515 (E_RNA) where: Base-Base interactions energy: -322.862 where: short stacking energy: -130.740 Base-Backbone interact. energy: -1.741 local terms energy: -132.154249 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -29.059 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -440.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.247449 (E_RNA) where: Base-Base interactions energy: -330.125 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.444 local terms energy: -110.678863 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -574.558156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604623 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.962 local terms energy: -166.775948 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -43.026 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -566.002230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633857 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.759 local terms energy: -174.932975 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.892 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -544.558627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990320 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.430 local terms energy: -163.130350 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.174 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -530.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903591 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -158.250 Base-Backbone interact. energy: 3.731 local terms energy: -150.047717 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -525.828992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285280 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -154.344 Base-Backbone interact. energy: -1.804 local terms energy: -150.142602 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -43.589 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -516.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.032408 (E_RNA) where: Base-Base interactions energy: -362.505 where: short stacking energy: -145.619 Base-Backbone interact. energy: 0.596 local terms energy: -156.123731 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.452 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -489.062944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.475698 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -147.644 Base-Backbone interact. energy: 0.799 local terms energy: -142.337473 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -503.670663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.670663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192382 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -151.194 Base-Backbone interact. energy: 1.543 local terms energy: -145.259012 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -35.969 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -436.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.012398 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -115.873 Base-Backbone interact. energy: 0.061 local terms energy: -117.886295 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -402.089222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.620210 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -122.150 Base-Backbone interact. energy: 5.472 local terms energy: -113.303008 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -31.688 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -564.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024944 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.605 local terms energy: -165.987179 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -44.628 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -557.728118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585355 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.048 local terms energy: -163.814728 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -43.613 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -550.815776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686134 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.283 local terms energy: -148.534309 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -41.071 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -530.642591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466886 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -159.113 Base-Backbone interact. energy: -1.406 local terms energy: -146.944825 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -39.264 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -548.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342828 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -166.024 Base-Backbone interact. energy: 0.192 local terms energy: -160.387922 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.144 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -514.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.147629 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -169.790 Base-Backbone interact. energy: -1.228 local terms energy: -140.001050 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -37.170 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -482.522909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.522909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.598089 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -138.300 Base-Backbone interact. energy: -1.472 local terms energy: -148.600001 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -437.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.949690 (E_RNA) where: Base-Base interactions energy: -305.074 where: short stacking energy: -127.088 Base-Backbone interact. energy: -1.353 local terms energy: -135.522032 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -467.805143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.805143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101755 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -138.199 Base-Backbone interact. energy: 1.098 local terms energy: -142.095800 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -34.079 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -450.938249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201678 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.800 local terms energy: -115.865320 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -28.262 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -563.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090201 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.585 local terms energy: -173.682652 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. 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: -568.481572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619852 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -178.171 Base-Backbone interact. energy: -1.786 local terms energy: -162.012774 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.127 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -547.884057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282498 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -157.951 Base-Backbone interact. energy: 0.166 local terms energy: -156.889764 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -34.668 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: 246 Temperature: 1.050000 Total energy: -538.112352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.112352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912345 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -153.002 Base-Backbone interact. energy: -1.475 local terms energy: -169.211764 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -540.654028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601438 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.777 local terms energy: -159.213286 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -39.910 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -484.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584571 (E_RNA) where: Base-Base interactions energy: -341.198 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.175 local terms energy: -144.211248 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.753 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -502.054621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.087793 (E_RNA) where: Base-Base interactions energy: -343.479 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.634 local terms energy: -159.974500 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.684 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -466.593135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.593135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.411767 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.459 local terms energy: -119.369572 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -31.796 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -451.243083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122938 (E_RNA) where: Base-Base interactions energy: -319.503 where: short stacking energy: -127.636 Base-Backbone interact. energy: -1.760 local terms energy: -130.859809 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -27.835 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -472.769562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.228795 (E_RNA) where: Base-Base interactions energy: -343.292 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.530 local terms energy: -130.406752 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -34.474 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -556.008641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955054 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.920 local terms energy: -169.179797 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -575.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494817 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.047 local terms energy: -173.080891 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -553.394994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892742 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -164.138 Base-Backbone interact. energy: -2.511 local terms energy: -158.620242 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -39.762 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: 247 Temperature: 1.050000 Total energy: -530.876102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230385 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -155.405 Base-Backbone interact. energy: 0.750 local terms energy: -157.943947 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.782 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -521.732154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246006 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.347 local terms energy: -159.804848 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.718 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -530.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660732 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.379 local terms energy: -153.660972 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.861 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -489.788175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.788175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.209332 (E_RNA) where: Base-Base interactions energy: -360.994 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.150 local terms energy: -129.065736 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -29.754 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -448.205324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.205324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.413205 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -124.013 Base-Backbone interact. energy: -1.169 local terms energy: -123.388713 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -460.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086338 (E_RNA) where: Base-Base interactions energy: -343.069 where: short stacking energy: -133.712 Base-Backbone interact. energy: -2.969 local terms energy: -115.047663 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.540 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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -471.673803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.301763 (E_RNA) where: Base-Base interactions energy: -337.990 where: short stacking energy: -128.505 Base-Backbone interact. energy: -1.103 local terms energy: -134.209326 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -27.692 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -576.125780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105759 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.149 local terms energy: -170.197484 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -42.565 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -570.939543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792029 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.478 local terms energy: -169.130441 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.833 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -553.099285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167293 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.235 local terms energy: -157.309967 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -542.258647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104038 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.297 local terms energy: -155.550796 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -39.286 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -534.923825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.302228 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -167.480 Base-Backbone interact. energy: -1.571 local terms energy: -155.713249 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -44.658 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -510.806164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.583652 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -146.095 Base-Backbone interact. energy: 0.278 local terms energy: -154.501111 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -35.219 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -461.124716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.124716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320209 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -145.763 Base-Backbone interact. energy: -1.551 local terms energy: -139.750051 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -456.310813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.310813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.411729 (E_RNA) where: Base-Base interactions energy: -322.977 where: short stacking energy: -137.768 Base-Backbone interact. energy: -1.337 local terms energy: -133.098229 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -36.413 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -465.505056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.643724 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.919 local terms energy: -134.677385 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -438.209350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.838925 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -131.455 Base-Backbone interact. energy: 0.356 local terms energy: -111.089627 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -576.140650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353591 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.824 local terms energy: -165.828208 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -40.834 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -565.587335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163134 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -170.151 Base-Backbone interact. energy: -1.726 local terms energy: -167.517603 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -559.041547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541232 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -167.722 Base-Backbone interact. energy: 0.059 local terms energy: -166.165409 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -43.970 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -517.485387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198313 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -144.960 Base-Backbone interact. energy: 0.187 local terms energy: -153.645457 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -517.627359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.627359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750433 (E_RNA) where: Base-Base interactions energy: -355.085 where: short stacking energy: -162.192 Base-Backbone interact. energy: -1.890 local terms energy: -163.776017 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -44.403 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -511.324139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490417 (E_RNA) where: Base-Base interactions energy: -360.744 where: short stacking energy: -142.523 Base-Backbone interact. energy: -2.689 local terms energy: -149.058076 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -490.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163619 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.490 local terms energy: -131.691011 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -39.461 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -473.094855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.094855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762746 (E_RNA) where: Base-Base interactions energy: -339.579 where: short stacking energy: -138.392 Base-Backbone interact. energy: -1.254 local terms energy: -134.929769 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -26.566 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -439.418092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.418092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.527618 (E_RNA) where: Base-Base interactions energy: -314.360 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.524 local terms energy: -125.643149 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -28.041 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -418.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.026889 (E_RNA) where: Base-Base interactions energy: -302.983 where: short stacking energy: -115.426 Base-Backbone interact. energy: -2.128 local terms energy: -114.916063 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -22.821 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -574.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057053 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.322 local terms energy: -164.687713 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.522 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -567.023266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051190 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -163.937 Base-Backbone interact. energy: -1.319 local terms energy: -169.197698 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -45.701 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -552.809850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730094 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -164.170 Base-Backbone interact. energy: 0.264 local terms energy: -160.072969 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -37.675 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: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -536.008798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.008798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320065 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -155.078 Base-Backbone interact. energy: 0.160 local terms energy: -159.507263 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 2.311 (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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -517.264653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918890 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.826 local terms energy: -141.329837 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -508.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379387 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.813 local terms energy: -137.818497 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -38.327 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -480.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535834 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -142.662 Base-Backbone interact. energy: -1.547 local terms energy: -128.252678 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -33.057 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -492.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.083889 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.393 local terms energy: -140.442976 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.366 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -430.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.729548 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.803 local terms energy: -126.698562 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -23.093 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -470.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456445 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.769 local terms energy: -134.672379 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.138 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -577.702584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051681 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -169.444 Base-Backbone interact. energy: -2.165 local terms energy: -162.854097 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -41.452 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: 251 Temperature: 0.950000 Total energy: -565.293490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152525 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -170.921 Base-Backbone interact. energy: -2.501 local terms energy: -165.568190 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -42.569 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -554.788010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473301 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.596 local terms energy: -157.519686 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -43.054 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -532.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034120 (E_RNA) where: Base-Base interactions energy: -380.158 where: short stacking energy: -158.295 Base-Backbone interact. energy: 0.057 local terms energy: -154.932980 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.523 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -547.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084144 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.121 local terms energy: -154.526591 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.295 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -483.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.675487 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.405 local terms energy: -133.908639 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -495.040623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893387 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -137.083 Base-Backbone interact. energy: -1.745 local terms energy: -149.572272 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -35.348 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -493.127675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907347 (E_RNA) where: Base-Base interactions energy: -358.385 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.720 local terms energy: -135.802624 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -456.174409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.174409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.649701 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -125.938 Base-Backbone interact. energy: -1.300 local terms energy: -135.118320 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.871 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -463.564172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.556085 (E_RNA) where: Base-Base interactions energy: -340.776 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.828 local terms energy: -123.951759 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -35.359 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -573.557756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215881 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.909 local terms energy: -171.404293 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -44.864 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -571.288954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425614 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.828 local terms energy: -175.542870 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -43.150 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -552.900638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907635 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.440 local terms energy: -157.447838 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.251 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -533.994066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721450 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -149.709 Base-Backbone interact. energy: -1.520 local terms energy: -148.782646 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -520.520568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.148402 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.669 local terms energy: -151.930452 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -492.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982748 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -130.859 Base-Backbone interact. energy: 0.217 local terms energy: -145.219548 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -29.640 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -505.813326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807655 (E_RNA) where: Base-Base interactions energy: -360.816 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.927 local terms energy: -146.064884 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.190 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -492.470187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.700241 (E_RNA) where: Base-Base interactions energy: -352.674 where: short stacking energy: -138.956 Base-Backbone interact. energy: 2.377 local terms energy: -145.403479 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 3.230 (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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -458.430932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.784690 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.169 local terms energy: -133.851358 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.932 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -389.035002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.035002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765843 (E_RNA) where: Base-Base interactions energy: -281.725 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.379 local terms energy: -107.661790 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -584.193873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639307 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -161.457 Base-Backbone interact. energy: -1.862 local terms energy: -161.418528 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.048 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -554.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584500 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.876 local terms energy: -163.444621 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -39.687 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -547.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833030 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -165.807 Base-Backbone interact. energy: -2.567 local terms energy: -161.405928 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.602 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -539.860066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.991218 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -164.606 Base-Backbone interact. energy: -2.293 local terms energy: -146.944931 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.509 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -525.870092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.061070 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.359 local terms energy: -146.420224 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -504.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.205317 (E_RNA) where: Base-Base interactions energy: -357.412 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.174 local terms energy: -147.967527 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -36.095 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -467.326586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.326586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606652 (E_RNA) where: Base-Base interactions energy: -337.626 where: short stacking energy: -134.576 Base-Backbone interact. energy: -0.146 local terms energy: -130.834247 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -451.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.698158 (E_RNA) where: Base-Base interactions energy: -329.249 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.696 local terms energy: -123.753283 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 2.674 (S_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: -481.192578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.192578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.561364 (E_RNA) where: Base-Base interactions energy: -351.013 where: short stacking energy: -143.729 Base-Backbone interact. energy: 0.053 local terms energy: -130.601562 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -412.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267948 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.514 local terms energy: -112.516648 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -20.467 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -581.747832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810148 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.011 local terms energy: -168.366509 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -40.445 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -545.348305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885167 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.198 local terms energy: -147.141923 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -553.087968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196141 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -176.910 Base-Backbone interact. energy: -1.614 local terms energy: -161.300394 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -553.420112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146469 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.334 local terms energy: -161.136314 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 1.726 (S_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: 254 Temperature: 1.100000 Total energy: -517.008838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.008838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902214 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.690 local terms energy: -153.149858 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.974 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -510.815915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172717 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.708 local terms energy: -138.355814 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.973 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -503.575345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.851237 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -139.831 Base-Backbone interact. energy: 0.337 local terms energy: -133.259158 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -474.078623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.078623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641121 (E_RNA) where: Base-Base interactions energy: -331.325 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.278 local terms energy: -144.037831 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -36.444 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -451.676679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.063517 (E_RNA) where: Base-Base interactions energy: -330.073 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.360 local terms energy: -121.630209 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -413.444217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.444217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.003250 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.520 local terms energy: -110.122507 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -19.650 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -569.141589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255721 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -164.635 Base-Backbone interact. energy: -1.699 local terms energy: -164.237859 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -560.635689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507194 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.818 local terms energy: -164.982002 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -36.613 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -550.113564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818500 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.084 local terms energy: -169.564692 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -43.472 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -526.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823627 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -157.281 Base-Backbone interact. energy: 2.054 local terms energy: -163.458640 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -40.271 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -515.469862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.469862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699068 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.259 local terms energy: -160.638431 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.094 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -501.264687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643188 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.686 local terms energy: -138.776721 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -33.593 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -510.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108006 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.880 local terms energy: -157.769450 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -38.294 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -447.879725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.879725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143963 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -140.923 Base-Backbone interact. energy: -1.032 local terms energy: -143.355042 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -478.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.256424 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -153.798 Base-Backbone interact. energy: -1.295 local terms energy: -142.376404 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -351.270520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.600377 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.536 local terms energy: -116.349596 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -573.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446600 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.742 local terms energy: -165.995415 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -37.856 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -556.547755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.256844 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.171 local terms energy: -155.896442 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -37.082 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -548.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377147 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -160.688 Base-Backbone interact. energy: -1.277 local terms energy: -161.008692 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.635 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -538.015195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926138 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -157.106 Base-Backbone interact. energy: -1.725 local terms energy: -154.704551 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.635 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -514.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092277 (E_RNA) where: Base-Base interactions energy: -370.321 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.444 local terms energy: -144.326765 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -30.143 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -504.724220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132411 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.408 local terms energy: -143.313478 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -32.641 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -505.819632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.819632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186019 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.206 local terms energy: -152.408564 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -42.518 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -449.134233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.134233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.915910 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.954 local terms energy: -125.939279 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -26.659 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -464.491160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260960 (E_RNA) where: Base-Base interactions energy: -327.090 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.756 local terms energy: -139.415059 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -31.753 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -387.088226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.088226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.778267 (E_RNA) where: Base-Base interactions energy: -280.233 where: short stacking energy: -109.584 Base-Backbone interact. energy: 0.604 local terms energy: -110.149434 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -579.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752627 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.715 local terms energy: -167.224753 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.131 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -545.840070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.840070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266862 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.931 local terms energy: -159.020373 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.918 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -547.867502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889815 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -161.055 Base-Backbone interact. energy: 1.431 local terms energy: -162.815383 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -42.756 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -530.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144015 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -158.706 Base-Backbone interact. energy: -1.665 local terms energy: -155.569010 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -37.383 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -505.372639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494729 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -149.490 Base-Backbone interact. energy: -1.279 local terms energy: -160.053222 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 6.122 (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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -518.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093435 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.150 local terms energy: -150.320963 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -33.808 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -499.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.216200 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -156.389 Base-Backbone interact. energy: 0.398 local terms energy: -138.332203 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.776 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -462.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.041334 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.724 local terms energy: -133.354856 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -35.088 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -448.349920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.349920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.486308 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.154 local terms energy: -120.593375 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -23.831 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -396.511408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.511408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.125054 (E_RNA) where: Base-Base interactions energy: -268.758 where: short stacking energy: -108.240 Base-Backbone interact. energy: 1.707 local terms energy: -134.073837 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -25.922 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -563.732152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329537 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -162.648 Base-Backbone interact. energy: -2.206 local terms energy: -165.302833 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 1.597 (S_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: 258 Temperature: 0.950000 Total energy: -550.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330298 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -174.476 Base-Backbone interact. energy: 0.696 local terms energy: -162.917907 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -37.500 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -539.829126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.829126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.072997 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.720 local terms energy: -151.847460 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.508 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -536.749492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329610 (E_RNA) where: Base-Base interactions energy: -386.467 where: short stacking energy: -160.756 Base-Backbone interact. energy: 0.223 local terms energy: -152.085465 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -41.353 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -528.398573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707873 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -153.391 Base-Backbone interact. energy: -1.809 local terms energy: -156.087728 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -40.087 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -493.639211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.639211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510861 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -149.391 Base-Backbone interact. energy: -1.465 local terms energy: -134.761063 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -32.441 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -491.386936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085429 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.291 local terms energy: -138.197377 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -471.211955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.211955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.548641 (E_RNA) where: Base-Base interactions energy: -341.090 where: short stacking energy: -146.056 Base-Backbone interact. energy: -2.479 local terms energy: -128.979918 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -40.360 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -473.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.777796 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.040 local terms energy: -127.051656 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -30.389 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -413.745521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.745521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.679202 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.890 local terms energy: -108.709935 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. 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: -566.724616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264752 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.557 local terms energy: -159.589873 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.578 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -557.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647883 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.560 local terms energy: -160.615929 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.657 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -525.731567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.731567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144041 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -159.888 Base-Backbone interact. energy: 1.094 local terms energy: -144.266680 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -33.015 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -545.362727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983515 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.318 local terms energy: -157.176157 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -527.910781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.910781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163542 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.365 local terms energy: -157.732563 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -43.598 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -505.212869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.212869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992469 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.671 local terms energy: -153.261058 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 1.780 (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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -511.535469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.535469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.917572 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.724 local terms energy: -149.102644 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.045 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -472.610947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.610947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.737093 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.961 local terms energy: -128.522584 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -29.311 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -447.635440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.659225 (E_RNA) where: Base-Base interactions energy: -313.046 where: short stacking energy: -131.133 Base-Backbone interact. energy: -1.124 local terms energy: -135.489118 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -27.316 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -398.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463236 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -116.673 Base-Backbone interact. energy: -1.358 local terms energy: -111.247838 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.593 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -567.724176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800142 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -153.534 Base-Backbone interact. energy: -1.417 local terms energy: -148.991731 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.047 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -559.991455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220667 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -164.745 Base-Backbone interact. energy: -1.304 local terms energy: -165.581556 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.630 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -554.628942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249335 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -162.194 Base-Backbone interact. energy: 1.867 local terms energy: -166.440598 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.752488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555716 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.907 local terms energy: -161.335589 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -39.362 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -526.338136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618341 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.405 local terms energy: -152.256715 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -516.600368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620258 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.199 local terms energy: -159.605942 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 2.020 (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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -482.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090222 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -141.331 Base-Backbone interact. energy: -1.699 local terms energy: -142.087456 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -38.832 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -477.938220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487765 (E_RNA) where: Base-Base interactions energy: -347.327 where: short stacking energy: -138.120 Base-Backbone interact. energy: -1.509 local terms energy: -130.652067 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -28.564 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -456.442117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.703560 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.989 local terms energy: -125.930231 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -379.765543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.765543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.644431 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -110.767 Base-Backbone interact. energy: 1.003 local terms energy: -115.768231 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 5.879 (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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -570.209075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713639 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.716 local terms energy: -161.257983 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -39.787 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -547.461507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332568 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.634 local terms energy: -164.840810 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -42.925 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -565.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303193 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.890 local terms energy: -153.799666 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -44.082 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -541.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035395 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -164.545 Base-Backbone interact. energy: -2.056 local terms energy: -151.258365 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -42.013 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -509.452490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.675594 (E_RNA) where: Base-Base interactions energy: -354.355 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.192 local terms energy: -157.129515 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.869 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -518.733837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.733837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.752748 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.017 local terms energy: -160.720446 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -42.796 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: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -509.215918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.215918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445224 (E_RNA) where: Base-Base interactions energy: -353.890 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.959 local terms energy: -155.596020 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -39.834 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -481.466444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161820 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.854 local terms energy: -129.064742 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -32.045 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -439.044909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.711282 (E_RNA) where: Base-Base interactions energy: -314.745 where: short stacking energy: -138.574 Base-Backbone interact. energy: -1.027 local terms energy: -124.938879 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -404.814783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.814783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.001505 (E_RNA) where: Base-Base interactions energy: -297.387 where: short stacking energy: -116.844 Base-Backbone interact. energy: 0.318 local terms energy: -109.932214 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -27.861 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -567.059468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878913 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -173.200 Base-Backbone interact. energy: -1.913 local terms energy: -156.562703 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -42.804 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -566.111760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614402 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -171.925 Base-Backbone interact. energy: -1.804 local terms energy: -145.735461 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -545.338898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752923 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.881 local terms energy: -167.676789 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -551.519809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.519809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.249076 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -161.842 Base-Backbone interact. energy: -1.692 local terms energy: -165.569749 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -42.448 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -526.278825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.278825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690935 (E_RNA) where: Base-Base interactions energy: -366.678 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.323 local terms energy: -159.690172 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -45.026 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -508.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.894788 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -149.064 Base-Backbone interact. energy: -1.281 local terms energy: -147.837487 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -501.610048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.610048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917796 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.432 local terms energy: -150.013241 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -485.477016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.155645 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.182 local terms energy: -139.592901 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.228 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -444.806162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.806162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.670972 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -132.533 Base-Backbone interact. energy: 0.441 local terms energy: -135.994810 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 3.865 (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: 262 Temperature: 1.350000 Total energy: -395.453239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.453239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.961331 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -112.723 Base-Backbone interact. energy: 0.705 local terms energy: -116.473349 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 1.508 (S_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: 263 Temperature: 0.900000 Total energy: -569.961584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016268 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.393 local terms energy: -162.060373 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -43.978 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -573.714449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132667 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.601 local terms energy: -156.971121 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -42.287 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: 263 Temperature: 1.000000 Total energy: -547.135877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838776 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -160.669 Base-Backbone interact. energy: -1.006 local terms energy: -161.049924 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.703 (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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -557.272362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815131 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -166.488 Base-Backbone interact. energy: -1.022 local terms energy: -157.846269 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -37.296 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -512.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.200165 (E_RNA) where: Base-Base interactions energy: -360.686 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.560 local terms energy: -151.953609 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.289 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -513.377409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.377409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925789 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.308 local terms energy: -151.905506 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -495.897234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296114 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -152.085 Base-Backbone interact. energy: -1.131 local terms energy: -139.986795 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.062 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -478.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076093 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.504 local terms energy: -133.783804 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -36.784 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -450.492039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.492039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.608666 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.730 local terms energy: -126.431105 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -33.391 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -415.175407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.153395 (E_RNA) where: Base-Base interactions energy: -295.340 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.443 local terms energy: -120.370329 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -24.228 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -585.739770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934195 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.271 local terms energy: -170.294122 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 1.194 (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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -559.393684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.460144 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.376 local terms energy: -157.512725 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.716 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -549.489813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236184 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.055 local terms energy: -162.373218 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.951 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: 264 Temperature: 1.050000 Total energy: -531.139062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849753 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -165.071 Base-Backbone interact. energy: 0.798 local terms energy: -163.921752 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.711 (S_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: 264 Temperature: 1.100000 Total energy: -528.244410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137481 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -163.221 Base-Backbone interact. energy: -1.334 local terms energy: -147.448932 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -41.044 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -511.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452042 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.472 local terms energy: -132.210262 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.902 (S_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: 264 Temperature: 1.200000 Total energy: -492.709050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.861955 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.083 local terms energy: -140.542558 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -33.498 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -483.106659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179473 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.168 local terms energy: -132.799289 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.389 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -462.017751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.715147 (E_RNA) where: Base-Base interactions energy: -338.207 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.200 local terms energy: -126.307850 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.107 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -409.693385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.868245 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.199 local terms energy: -129.913280 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -24.455 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -580.696410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.292159 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.733 local terms energy: -170.071519 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -41.638 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -541.496306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.278886 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.956 local terms energy: -153.396390 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -37.459 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -550.104867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389808 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -164.213 Base-Backbone interact. energy: 0.018 local terms energy: -168.150460 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 2.285 (S_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: 265 Temperature: 1.050000 Total energy: -535.430978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.430978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499072 (E_RNA) where: Base-Base interactions energy: -383.484 where: short stacking energy: -164.331 Base-Backbone interact. energy: -1.204 local terms energy: -152.810959 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.068 (S_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: 265 Temperature: 1.100000 Total energy: -543.646193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193424 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.763 local terms energy: -165.797896 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 1.547 (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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -514.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979881 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.739 local terms energy: -136.196405 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -41.461 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -479.853876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477180 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.524 local terms energy: -147.758857 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -39.377 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.661971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588616 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -133.854 Base-Backbone interact. energy: 0.543 local terms energy: -143.348545 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 1.927 (S_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: 265 Temperature: 1.300000 Total energy: -474.143489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943031 (E_RNA) where: Base-Base interactions energy: -338.431 where: short stacking energy: -149.318 Base-Backbone interact. energy: 1.255 local terms energy: -138.767290 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -427.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.710509 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -117.365 Base-Backbone interact. energy: 0.175 local terms energy: -120.790537 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -25.906 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -591.123193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150719 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -177.415 Base-Backbone interact. energy: -1.637 local terms energy: -161.076629 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -44.531 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -555.857204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569184 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.184 local terms energy: -160.536418 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -41.316 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -542.938950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477898 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.681 local terms energy: -162.167120 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.674 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -539.391862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525563 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -165.761 Base-Backbone interact. energy: -2.227 local terms energy: -154.537928 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -42.304 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: 266 Temperature: 1.100000 Total energy: -524.665023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.896189 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -155.699 Base-Backbone interact. energy: 0.040 local terms energy: -155.035491 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -41.136 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -505.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310854 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -151.759 Base-Backbone interact. energy: 2.361 local terms energy: -145.040845 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -505.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.478735 (E_RNA) where: Base-Base interactions energy: -376.515 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.671 local terms energy: -130.292643 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -34.858 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -479.922892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490656 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.951 local terms energy: -145.245198 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -34.022 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -459.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762540 (E_RNA) where: Base-Base interactions energy: -333.740 where: short stacking energy: -131.380 Base-Backbone interact. energy: -2.365 local terms energy: -125.658060 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -445.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343148 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.736 local terms energy: -132.490680 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -29.450 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.596456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224101 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.235 local terms energy: -170.933075 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -44.608 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -542.610772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310346 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -167.356 Base-Backbone interact. energy: -1.818 local terms energy: -153.750802 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 2.700 (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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -544.552837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914599 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.065 local terms energy: -151.858763 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.988 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -530.408545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532908 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -153.062 Base-Backbone interact. energy: -1.190 local terms energy: -155.693445 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -39.828 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -519.404845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346300 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -149.827 Base-Backbone interact. energy: -1.596 local terms energy: -150.262847 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -43.260 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -510.309515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.551609 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.469 local terms energy: -157.292560 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -43.652 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -518.924726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561311 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.226 local terms energy: -150.639597 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -479.106564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.960788 (E_RNA) where: Base-Base interactions energy: -335.656 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.609 local terms energy: -143.695785 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -34.391 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -463.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839469 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -136.042 Base-Backbone interact. energy: -1.038 local terms energy: -123.661404 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -30.997 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -456.218312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.728416 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.958 local terms energy: -133.431250 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -34.467 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.738946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575874 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -172.722 Base-Backbone interact. energy: -2.053 local terms energy: -159.984027 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -42.038 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -563.386026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.386026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636742 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -153.187 Base-Backbone interact. energy: -1.223 local terms energy: -158.716460 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.876 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -563.885732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470248 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -168.368 Base-Backbone interact. energy: -2.348 local terms energy: -148.123912 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -41.808 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -522.149386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.149386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645953 (E_RNA) where: Base-Base interactions energy: -376.455 where: short stacking energy: -156.022 Base-Backbone interact. energy: 0.660 local terms energy: -147.851423 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.322 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -520.811660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.428917 (E_RNA) where: Base-Base interactions energy: -375.734 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.888 local terms energy: -145.807585 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -37.957 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -540.797982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573682 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.433 local terms energy: -165.599796 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -45.206 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -496.665533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.499214 (E_RNA) where: Base-Base interactions energy: -344.266 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.383 local terms energy: -153.850418 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -38.391 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -476.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135185 (E_RNA) where: Base-Base interactions energy: -348.108 where: short stacking energy: -144.248 Base-Backbone interact. energy: -1.335 local terms energy: -128.692681 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -34.856 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -458.704880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.704880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.146852 (E_RNA) where: Base-Base interactions energy: -315.821 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.803 local terms energy: -143.522941 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.442 (S_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: 268 Temperature: 1.350000 Total energy: -476.013621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399379 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.159 local terms energy: -118.289084 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -32.849 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -582.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090920 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -169.024 Base-Backbone interact. energy: -1.638 local terms energy: -159.569007 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -38.183 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -564.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712970 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.430 local terms energy: -153.920983 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -548.669198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170898 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -162.286 Base-Backbone interact. energy: -1.986 local terms energy: -159.351887 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.096 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -536.756060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.952673 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.555 local terms energy: -152.260187 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -32.487 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -537.906078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910527 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.733 local terms energy: -159.325360 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -45.615 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -497.148585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.162950 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.642 local terms energy: -139.055733 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -40.766 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -516.783443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936637 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.080 local terms energy: -132.483192 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -38.231 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -468.660531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294783 (E_RNA) where: Base-Base interactions energy: -351.373 where: short stacking energy: -152.941 Base-Backbone interact. energy: 0.967 local terms energy: -120.889147 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -473.045940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.045940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.865100 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.763 local terms energy: -140.342610 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -34.881 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -457.780152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.560387 (E_RNA) where: Base-Base interactions energy: -327.380 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.731 local terms energy: -131.450218 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. 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: -581.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861350 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -170.448 Base-Backbone interact. energy: 0.645 local terms energy: -174.624866 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -44.510 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -578.338146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.686099 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.395 local terms energy: -166.350661 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.585 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -555.682803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533688 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.482 local terms energy: -164.183295 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -37.454 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -545.548433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715456 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -157.038 Base-Backbone interact. energy: -2.475 local terms energy: -161.365866 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -512.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.863475 (E_RNA) where: Base-Base interactions energy: -360.365 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.768 local terms energy: -153.730542 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -514.047600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.569790 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -149.213 Base-Backbone interact. energy: -1.039 local terms energy: -155.545363 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -41.733 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -491.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346736 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.954 local terms energy: -128.931491 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -31.459 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -483.297387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.297387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215712 (E_RNA) where: Base-Base interactions energy: -348.200 where: short stacking energy: -138.435 Base-Backbone interact. energy: -1.325 local terms energy: -135.690067 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -37.035 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -452.541958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.541958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.897886 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -134.482 Base-Backbone interact. energy: -1.818 local terms energy: -127.794886 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 3.356 (S_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: 270 Temperature: 1.350000 Total energy: -468.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.390230 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.376 local terms energy: -133.103615 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -40.456 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -582.944698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775402 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -174.478 Base-Backbone interact. energy: 0.063 local terms energy: -169.911300 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -582.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598302 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -161.526 Base-Backbone interact. energy: 0.685 local terms energy: -167.603513 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -38.615 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -565.238846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321767 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.359 local terms energy: -162.508663 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -42.583 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -547.326788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478269 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -154.439 Base-Backbone interact. energy: 0.323 local terms energy: -157.174736 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -41.202 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -518.678902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.678902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.565868 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -157.447 Base-Backbone interact. energy: -1.162 local terms energy: -157.229347 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -43.514 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -500.405948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.405948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163318 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -148.419 Base-Backbone interact. energy: -1.158 local terms energy: -133.737813 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -26.889 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -469.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.657484 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -149.971 Base-Backbone interact. energy: -1.165 local terms energy: -130.460944 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -30.146 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -462.491709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.491709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140517 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -134.986 Base-Backbone interact. energy: 0.349 local terms energy: -123.634428 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -485.743866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975233 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -147.342 Base-Backbone interact. energy: -1.136 local terms energy: -136.567755 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -40.238 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -436.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.539352 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -131.254 Base-Backbone interact. energy: 0.139 local terms energy: -128.435452 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.013 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -577.920217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152274 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.571 local terms energy: -154.263155 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -43.800 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: 272 Temperature: 0.950000 Total energy: -564.433413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742913 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.192 local terms energy: -158.152481 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -40.737 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -557.828435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108882 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -164.014 Base-Backbone interact. energy: -1.254 local terms energy: -160.504579 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -531.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699980 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -150.207 Base-Backbone interact. energy: 0.035 local terms energy: -153.516177 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -44.515 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -510.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.141161 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.815 local terms energy: -143.533420 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.461 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -517.495677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195519 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -158.000 Base-Backbone interact. energy: -1.733 local terms energy: -158.424133 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.076 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.149621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424415 (E_RNA) where: Base-Base interactions energy: -366.417 where: short stacking energy: -155.790 Base-Backbone interact. energy: 0.108 local terms energy: -121.114946 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -35.560 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -473.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.737292 (E_RNA) where: Base-Base interactions energy: -336.690 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.939 local terms energy: -136.108525 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -453.147284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519221 (E_RNA) where: Base-Base interactions energy: -305.287 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.874 local terms energy: -151.357530 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -456.040146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.534891 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.400 local terms energy: -145.017222 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -580.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954329 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.803 local terms energy: -163.616115 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -42.550 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -561.786888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670752 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -164.574 Base-Backbone interact. energy: 0.278 local terms energy: -156.269608 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.441 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -559.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771412 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.788 local terms energy: -162.749741 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.867 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -510.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850860 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -140.456 Base-Backbone interact. energy: -1.167 local terms energy: -153.428463 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -522.968567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.968567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636676 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.715 local terms energy: -147.594549 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -35.422 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -489.046658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.442361 (E_RNA) where: Base-Base interactions energy: -348.085 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.798 local terms energy: -141.559790 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -36.135 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -498.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642823 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.478 local terms energy: -145.999109 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -37.904 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -484.255890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.255890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428436 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.910 local terms energy: -137.177057 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -41.516 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -460.277991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.277991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.302425 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.506 local terms energy: -147.093417 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -34.942 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -423.416018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.363695 (E_RNA) where: Base-Base interactions energy: -292.538 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.507 local terms energy: -133.318953 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 2.948 (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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -576.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450596 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -164.743 Base-Backbone interact. energy: -2.526 local terms energy: -169.745205 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -40.083 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -575.058651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066276 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.869 local terms energy: -157.530271 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -41.490 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -556.710172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.710172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149378 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -171.411 Base-Backbone interact. energy: -1.476 local terms energy: -159.925448 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.659 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -515.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043923 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -139.765 Base-Backbone interact. energy: -1.081 local terms energy: -139.874930 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -28.445 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -528.276661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.276661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505192 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.958 local terms energy: -161.295970 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.227 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -485.603089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.237128 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.169 local terms energy: -145.423423 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -514.637002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.637002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.448718 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -158.747 Base-Backbone interact. energy: -1.281 local terms energy: -154.470826 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -475.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.793429 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.582 local terms energy: -142.484694 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -41.211 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -457.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243512 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.015 local terms energy: -122.260510 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -36.391 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -422.072357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.072357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.001308 (E_RNA) where: Base-Base interactions energy: -291.716 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.269 local terms energy: -134.016450 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 3.929 (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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.952990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048144 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.910 local terms energy: -160.431606 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -569.823532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769485 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.082 local terms energy: -167.151792 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.467 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -559.910279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288198 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.870 local terms energy: -170.326428 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.610 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -546.270705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.117507 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.223 local terms energy: -158.829180 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 1.847 (S_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: 275 Temperature: 1.100000 Total energy: -525.781710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.781710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450435 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.313 local terms energy: -136.232406 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -32.790 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -505.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334040 (E_RNA) where: Base-Base interactions energy: -355.618 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.399 local terms energy: -150.316818 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.599 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -482.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.849451 (E_RNA) where: Base-Base interactions energy: -342.224 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.136 local terms energy: -140.489762 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -485.415781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.962574 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.897 local terms energy: -150.348150 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 5.547 (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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -435.740952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.740952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.061511 (E_RNA) where: Base-Base interactions energy: -317.403 where: short stacking energy: -130.824 Base-Backbone interact. energy: -1.487 local terms energy: -119.170981 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -442.493458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.056909 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.130 local terms energy: -149.913686 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 2.563 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -572.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634698 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -168.220 Base-Backbone interact. energy: -1.578 local terms energy: -168.518076 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 2.203 (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: 276 Temperature: 0.950000 Total energy: -567.669851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.669851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.657241 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.922 local terms energy: -164.160374 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -40.417 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -552.569358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543689 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.642 local terms energy: -167.340374 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -46.593 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -557.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.992541 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -165.438 Base-Backbone interact. energy: -1.606 local terms energy: -159.759678 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -42.301 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -523.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505729 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.097 local terms energy: -155.572464 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.189 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -526.911226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125227 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -141.758 Base-Backbone interact. energy: 1.928 local terms energy: -138.276142 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -32.991 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -492.339512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451624 (E_RNA) where: Base-Base interactions energy: -361.634 where: short stacking energy: -149.253 Base-Backbone interact. energy: -1.261 local terms energy: -130.556986 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -474.276615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.276615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520411 (E_RNA) where: Base-Base interactions energy: -357.002 where: short stacking energy: -148.874 Base-Backbone interact. energy: 0.338 local terms energy: -119.855909 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -38.908 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -441.439522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.439522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262828 (E_RNA) where: Base-Base interactions energy: -309.795 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.686 local terms energy: -132.781072 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -26.954 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -398.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.142654 (E_RNA) where: Base-Base interactions energy: -281.397 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.412 local terms energy: -120.333825 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -582.692877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370054 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -160.430 Base-Backbone interact. energy: -1.045 local terms energy: -171.612973 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 1.677 (S_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: 277 Temperature: 0.950000 Total energy: -558.793702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290397 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -169.067 Base-Backbone interact. energy: -1.250 local terms energy: -150.544993 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.523 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -542.631066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060614 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -162.158 Base-Backbone interact. energy: -1.253 local terms energy: -165.020061 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -39.990 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: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -558.850815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955648 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -165.513 Base-Backbone interact. energy: -1.694 local terms energy: -157.225936 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -41.440 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -540.495552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553157 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.916 local terms energy: -157.166955 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -39.417 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -508.136144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.136144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263073 (E_RNA) where: Base-Base interactions energy: -349.417 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.787 local terms energy: -159.058828 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -47.082 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -463.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247245 (E_RNA) where: Base-Base interactions energy: -332.145 where: short stacking energy: -123.033 Base-Backbone interact. energy: -1.880 local terms energy: -131.222237 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -32.290 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -490.893292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829981 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.499 local terms energy: -136.028260 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -39.829 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -414.778725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.778725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.064911 (E_RNA) where: Base-Base interactions energy: -291.891 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.310 local terms energy: -124.863622 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 2.286 (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: 277 Temperature: 1.350000 Total energy: -386.346232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.346232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958139 (E_RNA) where: Base-Base interactions energy: -263.483 where: short stacking energy: -118.273 Base-Backbone interact. energy: 1.092 local terms energy: -129.567655 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 5.612 (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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -584.630989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086418 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -163.628 Base-Backbone interact. energy: 0.449 local terms energy: -163.037615 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -43.936 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -558.563619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.563619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720956 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.406 local terms energy: -150.779124 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -34.266 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -558.053734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208310 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.934 local terms energy: -152.288573 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -45.283 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -535.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431230 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -165.914 Base-Backbone interact. energy: -2.970 local terms energy: -165.962028 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -530.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953150 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -164.415 Base-Backbone interact. energy: 0.320 local terms energy: -142.884032 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -39.014 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -507.902207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.902207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230043 (E_RNA) where: Base-Base interactions energy: -355.326 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.695 local terms energy: -154.208680 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.450 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -510.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929489 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.527 local terms energy: -145.831888 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -35.867 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -491.212387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719340 (E_RNA) where: Base-Base interactions energy: -354.915 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.140 local terms energy: -136.943557 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -434.019232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.019232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.966206 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -115.510 Base-Backbone interact. energy: -2.674 local terms energy: -128.408680 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -429.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849882 (E_RNA) where: Base-Base interactions energy: -315.516 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.877 local terms energy: -114.456988 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -571.904443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617116 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -162.050 Base-Backbone interact. energy: 0.668 local terms energy: -163.072210 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -42.603 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -553.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848962 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -171.412 Base-Backbone interact. energy: 0.653 local terms energy: -154.950499 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -44.771 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -536.055446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036937 (E_RNA) where: Base-Base interactions energy: -384.374 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.640 local terms energy: -153.023104 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -532.789958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.273381 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.165 local terms energy: -147.133687 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -42.477 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -512.756736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940139 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -156.620 Base-Backbone interact. energy: -1.088 local terms energy: -147.195047 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -41.334 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -494.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304148 (E_RNA) where: Base-Base interactions energy: -347.946 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.415 local terms energy: -146.943123 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -501.363010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.363010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319882 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -152.077 Base-Backbone interact. energy: -1.330 local terms energy: -142.404262 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -34.793 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -456.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.376435 (E_RNA) where: Base-Base interactions energy: -325.521 where: short stacking energy: -126.590 Base-Backbone interact. energy: 1.197 local terms energy: -133.052181 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -455.571718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434366 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -144.600 Base-Backbone interact. energy: 1.926 local terms energy: -117.536912 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.612 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -425.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.115715 (E_RNA) where: Base-Base interactions energy: -297.509 where: short stacking energy: -125.729 Base-Backbone interact. energy: 0.597 local terms energy: -131.203398 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -578.623238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912593 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -167.410 Base-Backbone interact. energy: -1.077 local terms energy: -159.014227 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -45.711 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -555.231541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558285 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.590 local terms energy: -163.449090 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 1.327 (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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -541.179631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.179631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456716 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.667 local terms energy: -159.999466 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -543.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089093 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -159.385 Base-Backbone interact. energy: -1.232 local terms energy: -153.630377 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.306 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -513.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204695 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -155.639 Base-Backbone interact. energy: -1.526 local terms energy: -154.519144 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -518.891243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236438 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.415 local terms energy: -163.192387 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -462.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.538277 (E_RNA) where: Base-Base interactions energy: -322.659 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.977 local terms energy: -142.902830 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -474.850889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.850889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491043 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.341 local terms energy: -128.057385 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -461.288909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.302406 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.226 local terms energy: -132.240795 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 2.013 (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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -425.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499254 (E_RNA) where: Base-Base interactions energy: -293.946 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.808 local terms energy: -132.744694 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -28.621 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -583.350837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639222 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -173.172 Base-Backbone interact. energy: -1.961 local terms energy: -162.426860 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.020 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -544.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553137 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -160.882 Base-Backbone interact. energy: -1.237 local terms energy: -156.075432 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -42.644 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -555.963450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391400 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -178.938 Base-Backbone interact. energy: -1.036 local terms energy: -154.803478 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -44.023 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -541.258473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974559 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.543 local terms energy: -154.922659 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -510.275902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.275902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117056 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -145.506 Base-Backbone interact. energy: -1.197 local terms energy: -158.091022 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.983 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -492.144236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189299 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -142.296 Base-Backbone interact. energy: -1.230 local terms energy: -149.314502 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -42.971 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -496.320644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007577 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.164 local terms energy: -143.115383 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -470.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111106 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.198 local terms energy: -142.283304 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -33.474 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -487.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.732498 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.574 local terms energy: -129.949572 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -31.544 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -424.547245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.547245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.268480 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.901 local terms energy: -119.901465 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -21.935 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -582.350431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349249 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -173.267 Base-Backbone interact. energy: -2.505 local terms energy: -161.646659 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.216 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -553.057557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327178 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -169.161 Base-Backbone interact. energy: -1.007 local terms energy: -162.065773 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -40.456 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: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -551.858287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013139 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -175.339 Base-Backbone interact. energy: -1.008 local terms energy: -161.576732 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -44.274 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -532.145376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233843 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.362 local terms energy: -156.554991 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -508.046619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.960300 (E_RNA) where: Base-Base interactions energy: -351.755 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.825 local terms energy: -156.380652 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -483.827004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638803 (E_RNA) where: Base-Base interactions energy: -346.173 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.436 local terms energy: -139.029842 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -34.354 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -481.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887765 (E_RNA) where: Base-Base interactions energy: -340.829 where: short stacking energy: -144.013 Base-Backbone interact. energy: -1.130 local terms energy: -139.928286 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -40.543 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -482.060453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.060453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194387 (E_RNA) where: Base-Base interactions energy: -336.860 where: short stacking energy: -136.978 Base-Backbone interact. energy: -1.564 local terms energy: -145.770791 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -33.577 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -448.023133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.842071 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -135.105 Base-Backbone interact. energy: -1.547 local terms energy: -106.761213 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -25.305 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -432.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.899330 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -128.431 Base-Backbone interact. energy: 0.852 local terms energy: -119.151631 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -582.611769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097299 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -170.578 Base-Backbone interact. energy: -2.923 local terms energy: -170.021529 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 1.486 (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: 283 Temperature: 0.950000 Total energy: -568.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573996 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -168.899 Base-Backbone interact. energy: -1.400 local terms energy: -168.849996 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -46.243 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: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -547.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.481077 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -167.008 Base-Backbone interact. energy: -1.053 local terms energy: -162.178769 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -42.731 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -538.630111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187574 (E_RNA) where: Base-Base interactions energy: -378.872 where: short stacking energy: -154.921 Base-Backbone interact. energy: -2.007 local terms energy: -159.308235 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -40.688 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -511.469564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.779953 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.804 local terms energy: -160.802340 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -479.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601174 (E_RNA) where: Base-Base interactions energy: -352.092 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.305 local terms energy: -130.203797 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -473.821160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636542 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -143.075 Base-Backbone interact. energy: 0.300 local terms energy: -140.148678 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -476.505966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967191 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.655 local terms energy: -128.751271 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.076 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -432.437324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.128094 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.295 local terms energy: -126.285360 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -33.534 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -451.756103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.467831 (E_RNA) where: Base-Base interactions energy: -318.363 where: short stacking energy: -122.279 Base-Backbone interact. energy: -2.237 local terms energy: -133.868257 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -31.336 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -581.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662327 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.347 local terms energy: -171.818390 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -578.614770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796684 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -170.795 Base-Backbone interact. energy: -1.287 local terms energy: -166.543757 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -43.405 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -550.316427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.469367 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.140 local terms energy: -161.183343 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -43.995 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -517.911469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.911469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.767644 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -138.522 Base-Backbone interact. energy: -1.009 local terms energy: -159.366891 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -34.143 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -507.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243186 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -138.220 Base-Backbone interact. energy: -1.506 local terms energy: -146.403274 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -481.038521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663704 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.422 local terms energy: -133.962759 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -33.724 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -489.658849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.480237 (E_RNA) where: Base-Base interactions energy: -348.681 where: short stacking energy: -145.358 Base-Backbone interact. energy: -1.325 local terms energy: -141.473781 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -34.347 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -430.588632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.588632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.697224 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -117.659 Base-Backbone interact. energy: -1.496 local terms energy: -117.545893 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -24.724 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -445.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.183054 (E_RNA) where: Base-Base interactions energy: -328.083 where: short stacking energy: -136.000 Base-Backbone interact. energy: -1.112 local terms energy: -118.988864 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 2.934 (S_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: -450.822160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.123695 (E_RNA) where: Base-Base interactions energy: -327.490 where: short stacking energy: -132.945 Base-Backbone interact. energy: -1.699 local terms energy: -122.935142 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 1.302 (S_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: 285 Temperature: 0.900000 Total energy: -573.792677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840001 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -164.554 Base-Backbone interact. energy: -1.822 local terms energy: -163.260613 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -43.507 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -575.537556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507237 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -171.282 Base-Backbone interact. energy: -2.090 local terms energy: -154.229742 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -546.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561042 (E_RNA) where: Base-Base interactions energy: -381.407 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.083 local terms energy: -166.070168 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -537.016467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.869021 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.117 local terms energy: -160.936016 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -45.463 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -518.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.157595 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.568 local terms energy: -166.628191 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -39.087 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -517.558135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.009779 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.715 local terms energy: -149.406110 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.532 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -478.202117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.202117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955651 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.026 local terms energy: -138.177623 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -38.007 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -469.560769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.560769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461025 (E_RNA) where: Base-Base interactions energy: -341.827 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.785 local terms energy: -129.849078 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -401.152499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.152499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.183727 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.670 local terms energy: -117.836354 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 7.031 (S_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: -397.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.024943 (E_RNA) where: Base-Base interactions energy: -273.764 where: short stacking energy: -105.144 Base-Backbone interact. energy: 2.842 local terms energy: -128.103143 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -584.254630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456417 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -172.603 Base-Backbone interact. energy: -1.819 local terms energy: -159.229540 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -44.647 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -565.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448406 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -168.282 Base-Backbone interact. energy: 0.948 local terms energy: -155.478053 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -45.289 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -547.097074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119216 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -164.274 Base-Backbone interact. energy: 0.046 local terms energy: -162.244531 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.959 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -528.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.431691 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.544 local terms energy: -151.751650 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -46.076 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -526.244566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544378 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -157.876 Base-Backbone interact. energy: 0.232 local terms energy: -149.124483 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.349 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -505.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268103 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.098 local terms energy: -155.669396 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -476.850891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.850891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.143315 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -141.817 Base-Backbone interact. energy: -1.009 local terms energy: -147.435383 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 3.292 (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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -461.469624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.469624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.585326 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.921 local terms energy: -126.123543 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -28.817 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -461.726349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.954287 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -135.257 Base-Backbone interact. energy: -1.199 local terms energy: -115.392210 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -454.353495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.353495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573737 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.135 local terms energy: -121.908787 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -28.127 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -585.623221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485775 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -176.971 Base-Backbone interact. energy: -1.847 local terms energy: -156.764646 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.897 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -561.529151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633290 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.096 local terms energy: -163.336756 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.148 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -550.813320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478170 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -170.405 Base-Backbone interact. energy: -2.284 local terms energy: -149.297064 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -518.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.389555 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.417 local terms energy: -144.179189 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -30.720 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -500.859414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.859414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.930186 (E_RNA) where: Base-Base interactions energy: -367.786 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.659 local terms energy: -133.484477 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -496.658244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.160155 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -150.853 Base-Backbone interact. energy: -1.477 local terms energy: -154.763061 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -39.438 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -489.287210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.287210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900858 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -152.947 Base-Backbone interact. energy: -1.754 local terms energy: -133.825495 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -476.543219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.543219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.792743 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.473 local terms energy: -137.475870 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.127 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -433.820366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.820366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.100929 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.149 local terms energy: -139.128114 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.044 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -426.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420667 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.442 local terms energy: -117.986500 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -25.919 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -562.250163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195232 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -166.854 Base-Backbone interact. energy: 1.661 local terms energy: -165.954143 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 1.945 (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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -572.500763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180147 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -167.995 Base-Backbone interact. energy: -1.125 local terms energy: -157.198191 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.447 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -544.673260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.333528 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -165.100 Base-Backbone interact. energy: 1.056 local terms energy: -150.722661 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. 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: -531.130302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607561 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.803 local terms energy: -154.089545 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -37.948 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -509.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814736 (E_RNA) where: Base-Base interactions energy: -360.250 where: short stacking energy: -162.471 Base-Backbone interact. energy: -1.416 local terms energy: -149.149266 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -42.340 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -513.014222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133514 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -167.406 Base-Backbone interact. energy: 0.537 local terms energy: -135.327535 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -33.295 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -480.447881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667720 (E_RNA) where: Base-Base interactions energy: -342.880 where: short stacking energy: -151.087 Base-Backbone interact. energy: -1.139 local terms energy: -138.648906 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.592 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -476.571348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.648063 (E_RNA) where: Base-Base interactions energy: -342.568 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.414 local terms energy: -133.666263 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -451.439962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.439962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.304139 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.346 local terms energy: -108.315307 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -24.428 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -439.282553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.010146 (E_RNA) where: Base-Base interactions energy: -307.804 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.458 local terms energy: -133.748277 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -30.685 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -569.022813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609294 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.804 local terms energy: -162.522598 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -46.517 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -580.578086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462696 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.458 local terms energy: -159.673143 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.200 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -537.091238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941225 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.139 local terms energy: -149.637698 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -43.227 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -529.645828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.276072 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.689 local terms energy: -159.719093 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -41.390 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -509.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863954 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.320 local terms energy: -132.037731 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -36.167 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -497.047079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328705 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -154.969 Base-Backbone interact. energy: -2.271 local terms energy: -138.238649 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -36.369 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -492.409798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.409798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198501 (E_RNA) where: Base-Base interactions energy: -347.370 where: short stacking energy: -149.146 Base-Backbone interact. energy: 0.407 local terms energy: -146.235697 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -30.444 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -448.596632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.596632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.974010 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -128.995 Base-Backbone interact. energy: -2.354 local terms energy: -136.920804 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -28.077 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -442.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519308 (E_RNA) where: Base-Base interactions energy: -312.138 where: short stacking energy: -123.181 Base-Backbone interact. energy: 1.110 local terms energy: -132.491902 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -445.968939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.747622 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -128.641 Base-Backbone interact. energy: -2.108 local terms energy: -122.212200 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 5.779 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -583.696347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602572 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -172.976 Base-Backbone interact. energy: -1.189 local terms energy: -182.035582 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -44.109 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -573.674495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555320 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -171.253 Base-Backbone interact. energy: 0.430 local terms energy: -172.206780 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -535.830623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821338 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -159.875 Base-Backbone interact. energy: -1.176 local terms energy: -160.144780 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.028 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -541.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715922 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -156.418 Base-Backbone interact. energy: -2.055 local terms energy: -162.330504 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -504.213978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.213978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998568 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.645 local terms energy: -132.169660 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -504.932188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.389701 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.677 local terms energy: -139.789134 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.502 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -508.768290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.768290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.622587 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -148.514 Base-Backbone interact. energy: -1.643 local terms energy: -153.454957 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.276 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -461.340043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.888092 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.724 local terms energy: -136.775570 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -34.131 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -460.691964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.996778 (E_RNA) where: Base-Base interactions energy: -326.310 where: short stacking energy: -146.011 Base-Backbone interact. energy: -2.331 local terms energy: -134.356355 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -40.555 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -440.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.337125 (E_RNA) where: Base-Base interactions energy: -304.876 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.412 local terms energy: -139.049508 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.394 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -573.263424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560652 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.355 local terms energy: -166.603677 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082237 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -168.070 Base-Backbone interact. energy: -1.903 local terms energy: -171.156050 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -45.157 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -543.276754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.170008 (E_RNA) where: Base-Base interactions energy: -388.564 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.992 local terms energy: -154.613796 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -36.666 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -541.347946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182057 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.444 local terms energy: -149.916093 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -42.035 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -507.480106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542007 (E_RNA) where: Base-Base interactions energy: -346.682 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.108 local terms energy: -164.751540 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -43.868 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -513.605140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972082 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -155.970 Base-Backbone interact. energy: -1.241 local terms energy: -141.343654 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -37.254 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -520.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461963 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.497 local terms energy: -149.810450 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.534 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -471.719903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.653929 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.062 local terms energy: -114.330559 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -454.168066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.707208 (E_RNA) where: Base-Base interactions energy: -340.858 where: short stacking energy: -133.673 Base-Backbone interact. energy: -1.147 local terms energy: -113.702360 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -29.343 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -449.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.944345 (E_RNA) where: Base-Base interactions energy: -314.049 where: short stacking energy: -122.237 Base-Backbone interact. energy: -1.302 local terms energy: -136.593108 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -29.704 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -575.377612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936163 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -164.861 Base-Backbone interact. energy: -2.175 local terms energy: -168.673034 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 2.559 (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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -547.225040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328999 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.018 local terms energy: -157.258906 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -38.948 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -545.676457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281016 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -165.716 Base-Backbone interact. energy: 0.124 local terms energy: -154.918830 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.605 (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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -525.657034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312686 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.601 local terms energy: -157.813307 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -40.913 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -509.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644184 (E_RNA) where: Base-Base interactions energy: -349.612 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.453 local terms energy: -160.578707 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.955 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -497.743790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.743790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260730 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.430 local terms energy: -138.015599 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.244 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -505.623544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183638 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.043 local terms energy: -133.723078 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -491.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904537 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -145.010 Base-Backbone interact. energy: -1.823 local terms energy: -141.695197 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.197 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -472.844487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483634 (E_RNA) where: Base-Base interactions energy: -340.668 where: short stacking energy: -136.354 Base-Backbone interact. energy: 0.186 local terms energy: -134.001879 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.639 (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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -391.765994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989140 (E_RNA) where: Base-Base interactions energy: -278.142 where: short stacking energy: -119.966 Base-Backbone interact. energy: -1.456 local terms energy: -117.391263 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -568.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254501 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -169.160 Base-Backbone interact. energy: -1.093 local terms energy: -163.804508 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -44.787 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -564.171626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968159 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.897 local terms energy: -162.784294 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -46.420 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -544.696947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646802 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.521 local terms energy: -173.830400 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.446 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -521.643516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124278 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.234 local terms energy: -152.544652 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.704 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -519.490837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373604 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.106 local terms energy: -155.825276 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 1.883 (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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -513.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670230 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -156.935 Base-Backbone interact. energy: -1.940 local terms energy: -142.925140 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -40.399 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -493.868532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.868532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311296 (E_RNA) where: Base-Base interactions energy: -346.539 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.173 local terms energy: -149.598941 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 2.443 (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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -477.886785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.886785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781596 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.642 local terms energy: -138.970691 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -31.451 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -462.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534540 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -124.492 Base-Backbone interact. energy: -1.998 local terms energy: -129.522242 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.804 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -419.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.173564 (E_RNA) where: Base-Base interactions energy: -307.614 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.889 local terms energy: -113.670881 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -572.211614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857727 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -157.819 Base-Backbone interact. energy: -1.284 local terms energy: -160.139246 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -37.753 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -568.149069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032320 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -173.413 Base-Backbone interact. energy: -2.087 local terms energy: -164.564831 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -541.687826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161681 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -161.201 Base-Backbone interact. energy: -1.073 local terms energy: -152.923249 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -36.053 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -538.055277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696286 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.107 local terms energy: -160.512072 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.706 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -522.619548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.460525 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.376 local terms energy: -165.416425 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -41.469 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -488.900540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.900540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.293726 (E_RNA) where: Base-Base interactions energy: -333.221 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.384 local terms energy: -158.688945 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.267 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -496.796710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555569 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.235 local terms energy: -138.074722 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -35.257 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -462.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.552733 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.596 local terms energy: -128.860685 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.699 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -461.920678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.853180 (E_RNA) where: Base-Base interactions energy: -323.294 where: short stacking energy: -141.160 Base-Backbone interact. energy: -1.216 local terms energy: -139.342810 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.388 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -414.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.382944 (E_RNA) where: Base-Base interactions energy: -295.398 where: short stacking energy: -121.548 Base-Backbone interact. energy: 5.422 local terms energy: -127.407671 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 3.184 (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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -569.157496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990980 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -169.961 Base-Backbone interact. energy: -1.881 local terms energy: -157.632822 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.531 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -560.272272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056506 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -173.102 Base-Backbone interact. energy: -1.291 local terms energy: -160.371028 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -545.683428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124413 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -159.080 Base-Backbone interact. energy: -3.014 local terms energy: -151.631545 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -39.657 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -543.561938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937912 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -157.833 Base-Backbone interact. energy: -1.259 local terms energy: -167.637543 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -46.548 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -538.835270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.835270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244636 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -156.817 Base-Backbone interact. energy: -2.214 local terms energy: -165.088856 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.384 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -518.986923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502618 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -148.048 Base-Backbone interact. energy: -1.248 local terms energy: -144.934300 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -502.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.599499 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -138.152 Base-Backbone interact. energy: -1.842 local terms energy: -146.303770 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -36.663 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: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -460.193765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.036375 (E_RNA) where: Base-Base interactions energy: -334.136 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.072 local terms energy: -128.828131 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.252 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -471.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.060743 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -150.390 Base-Backbone interact. energy: 0.903 local terms energy: -131.551015 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -29.775 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -438.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.804533 (E_RNA) where: Base-Base interactions energy: -308.343 where: short stacking energy: -128.992 Base-Backbone interact. energy: 0.076 local terms energy: -131.537979 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -30.047 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -577.569005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911147 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -167.401 Base-Backbone interact. energy: -2.128 local terms energy: -166.203543 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -39.689 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -564.900255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.275550 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.075 local terms energy: -173.729878 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.306 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: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -536.985871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448755 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.146 local terms energy: -150.568588 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -38.486 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -542.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211270 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -158.244 Base-Backbone interact. energy: -1.455 local terms energy: -165.664952 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 1.940 (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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -520.852645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629429 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.696 local terms energy: -156.621120 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 2.777 (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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -505.539148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.539148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472693 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -151.228 Base-Backbone interact. energy: 0.380 local terms energy: -149.237765 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.934 (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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -498.975180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462500 (E_RNA) where: Base-Base interactions energy: -347.565 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.281 local terms energy: -151.616902 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -483.378960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401335 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.582 local terms energy: -135.782057 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -430.200975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.390817 (E_RNA) where: Base-Base interactions energy: -312.814 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.120 local terms energy: -118.456661 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -30.293 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -455.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.564234 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.236 local terms energy: -135.308446 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -588.615812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710091 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -165.683 Base-Backbone interact. energy: -2.090 local terms energy: -162.926370 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.390 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -576.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224578 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -166.135 Base-Backbone interact. energy: -1.608 local terms energy: -170.482730 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -46.815 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: 297 Temperature: 1.000000 Total energy: -552.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022999 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.511 local terms energy: -158.924696 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -37.601 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -546.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870199 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.796 local terms energy: -149.141331 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -43.390 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -527.276910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797711 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -165.081 Base-Backbone interact. energy: -1.690 local terms energy: -160.899181 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -494.754727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.675251 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.692 local terms energy: -146.527291 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.053 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -527.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205295 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -163.953 Base-Backbone interact. energy: 2.146 local terms energy: -148.481214 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.791 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -458.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.850862 (E_RNA) where: Base-Base interactions energy: -340.060 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.664 local terms energy: -119.126082 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -28.157 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -462.160324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.740573 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -130.294 Base-Backbone interact. energy: -1.487 local terms energy: -130.526159 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -28.872 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -417.229059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.229059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.432822 (E_RNA) where: Base-Base interactions energy: -303.270 where: short stacking energy: -131.353 Base-Backbone interact. energy: 0.001 local terms energy: -115.164403 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -27.962 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -580.754983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688608 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -159.392 Base-Backbone interact. energy: -1.176 local terms energy: -170.880441 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.934 (S_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: 298 Temperature: 0.950000 Total energy: -563.627543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052941 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -170.487 Base-Backbone interact. energy: -1.678 local terms energy: -157.480025 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -553.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341560 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -171.734 Base-Backbone interact. energy: -1.697 local terms energy: -146.646240 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -542.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760650 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.477 local terms energy: -153.929645 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -512.957092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.137014 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.920 local terms energy: -144.870866 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -522.702553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267100 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -168.796 Base-Backbone interact. energy: -2.506 local terms energy: -143.308244 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -40.344 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -496.876663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168022 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.149 local terms energy: -129.845775 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -39.859 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -462.027103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227723 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -131.963 Base-Backbone interact. energy: -2.101 local terms energy: -113.013411 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -461.767487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.767487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.628007 (E_RNA) where: Base-Base interactions energy: -338.338 where: short stacking energy: -137.596 Base-Backbone interact. energy: -1.161 local terms energy: -124.129726 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -31.483 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: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -438.450648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.954073 (E_RNA) where: Base-Base interactions energy: -314.810 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.289 local terms energy: -124.855199 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.743 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -574.903697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862134 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -171.770 Base-Backbone interact. energy: 0.205 local terms energy: -159.683020 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -559.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724258 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -170.764 Base-Backbone interact. energy: -1.744 local terms energy: -164.782033 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -45.337 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: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -565.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701689 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.938 local terms energy: -160.162029 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -42.815 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -528.556566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209629 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -143.471 Base-Backbone interact. energy: -1.166 local terms energy: -146.098254 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -527.684181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.684181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156540 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.290 local terms energy: -141.531417 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -36.349 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -527.130989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368625 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -163.557 Base-Backbone interact. energy: -1.155 local terms energy: -146.737182 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -42.211 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -501.869317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.651291 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -152.419 Base-Backbone interact. energy: -1.173 local terms energy: -153.441010 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -35.198 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -457.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.384453 (E_RNA) where: Base-Base interactions energy: -330.716 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.665 local terms energy: -129.004393 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -32.364 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -451.188993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.188993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695684 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.168 local terms energy: -126.288893 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -458.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.013241 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.622 local terms energy: -140.992931 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -29.672 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -581.899441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846399 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.911 local terms energy: -171.295454 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -43.422 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -557.608886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575782 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.535 local terms energy: -169.538026 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -548.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.817614 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -156.217 Base-Backbone interact. energy: 0.884 local terms energy: -167.670542 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.123 (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: 300 Temperature: 1.050000 Total energy: -537.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236715 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.305 local terms energy: -150.932895 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -516.820485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206019 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -145.841 Base-Backbone interact. energy: -1.385 local terms energy: -153.547201 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -39.125 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -508.379278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075272 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -142.135 Base-Backbone interact. energy: 0.234 local terms energy: -149.739853 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -34.307 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -507.153866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366118 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.498 local terms energy: -149.010228 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.107 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -449.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.279576 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.333 local terms energy: -137.797032 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -488.420022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.265211 (E_RNA) where: Base-Base interactions energy: -347.543 where: short stacking energy: -142.826 Base-Backbone interact. energy: 1.911 local terms energy: -143.632737 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -35.681 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -448.964044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.964044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318904 (E_RNA) where: Base-Base interactions energy: -330.429 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.652 local terms energy: -123.238023 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 5.355 (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: 301 Temperature: 0.900000 Total energy: -566.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132465 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -163.522 Base-Backbone interact. energy: -2.567 local terms energy: -164.937477 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -41.579 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -565.686398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812380 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -170.841 Base-Backbone interact. energy: -1.818 local terms energy: -164.679123 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.192 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -566.402322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032910 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -169.590 Base-Backbone interact. energy: -1.999 local terms energy: -153.480409 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -542.827090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.485296 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -157.470 Base-Backbone interact. energy: -1.423 local terms energy: -158.344896 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -41.575 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -527.945344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149713 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -155.966 Base-Backbone interact. energy: 1.236 local terms energy: -149.617319 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -35.095 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -509.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990400 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -146.056 Base-Backbone interact. energy: -1.656 local terms energy: -137.775520 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.114 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: 301 Temperature: 1.200000 Total energy: -511.750359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698479 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -160.892 Base-Backbone interact. energy: -2.134 local terms energy: -141.793614 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -41.121 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -441.090710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.090710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.946929 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.616 local terms energy: -122.690857 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -34.512 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -468.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525169 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -131.262 Base-Backbone interact. energy: -1.226 local terms energy: -137.025177 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. 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: -457.762218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.927536 (E_RNA) where: Base-Base interactions energy: -329.791 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.700 local terms energy: -128.437269 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -30.574 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: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -571.715220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034318 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -178.674 Base-Backbone interact. energy: -2.401 local terms energy: -161.066933 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -552.996444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377096 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -165.073 Base-Backbone interact. energy: -2.485 local terms energy: -148.422541 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.068 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -535.653081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.138777 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -161.179 Base-Backbone interact. energy: -1.491 local terms energy: -150.126471 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -539.250331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759102 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.927 local terms energy: -155.043462 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -41.662 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -539.525798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259559 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -159.917 Base-Backbone interact. energy: -1.253 local terms energy: -151.553620 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -40.698 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -497.066830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.066830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.736124 (E_RNA) where: Base-Base interactions energy: -350.130 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.005 local terms energy: -148.601903 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -34.667 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -491.056547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.056547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222220 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.696 local terms energy: -141.116143 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 1.166 (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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -464.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593695 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.985 local terms energy: -147.023835 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.347 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -476.467719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.467719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221953 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.822 local terms energy: -132.223358 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.466 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -425.230230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.230230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.198928 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -129.962 Base-Backbone interact. energy: 0.533 local terms energy: -121.444013 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -579.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842883 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.111 local terms energy: -179.328952 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -45.970 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -554.333092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.333092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591724 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.533 local terms energy: -154.735619 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -42.603 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -538.132890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.132890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714363 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.702 local terms energy: -164.024998 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -37.341 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.959815 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.496 local terms energy: -147.728985 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.359 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -537.314430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.314430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318745 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -162.381 Base-Backbone interact. energy: -2.165 local terms energy: -156.024489 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -44.877 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -475.684266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.684266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519416 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.433 local terms energy: -149.037648 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.212 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -478.849941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661533 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.726 local terms energy: -129.950026 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -33.780 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -467.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012785 (E_RNA) where: Base-Base interactions energy: -346.215 where: short stacking energy: -145.326 Base-Backbone interact. energy: 1.963 local terms energy: -124.760093 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -30.350 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -484.854650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.707808 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.779 local terms energy: -126.410677 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -441.332046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.332046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.854360 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -129.902 Base-Backbone interact. energy: -2.747 local terms energy: -125.648979 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -32.178 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -566.757905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352147 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.660 local terms energy: -156.702642 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -36.964 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -568.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813465 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -169.290 Base-Backbone interact. energy: -2.284 local terms energy: -166.965360 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -45.627 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -555.343835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010761 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -161.557 Base-Backbone interact. energy: -1.479 local terms energy: -154.545187 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -40.086 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -526.266100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644987 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.819 local terms energy: -142.912834 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -34.484 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -527.558447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618771 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -168.520 Base-Backbone interact. energy: 2.531 local terms energy: -156.050890 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.559 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -482.401137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026931 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.835 local terms energy: -139.100407 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -527.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606141 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.195 local terms energy: -151.558130 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -44.041 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -496.615393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173394 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -142.218 Base-Backbone interact. energy: -1.672 local terms energy: -142.496888 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -462.953824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.950285 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -131.296 Base-Backbone interact. energy: -1.437 local terms energy: -131.377318 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -36.758 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -434.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.788399 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.083 local terms energy: -126.261275 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -31.822 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -583.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597447 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -163.246 Base-Backbone interact. energy: -1.223 local terms energy: -156.434235 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.926 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -570.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453641 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -169.040 Base-Backbone interact. energy: -1.236 local terms energy: -175.515331 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -45.168 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -556.774081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.781186 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -169.368 Base-Backbone interact. energy: -1.909 local terms energy: -162.343729 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.506 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -527.885198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.861649 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.455 local terms energy: -150.440326 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.190 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -515.180866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.180866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575271 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.242 local terms energy: -157.364514 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.333 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -512.454449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943610 (E_RNA) where: Base-Base interactions energy: -355.970 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.377 local terms energy: -157.596802 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -37.038 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: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -492.899409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003736 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.298 local terms energy: -152.807862 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.019 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -488.585564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.585564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.774795 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.664 local terms energy: -142.418388 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -42.615 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -463.721506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.936298 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -138.381 Base-Backbone interact. energy: -1.780 local terms energy: -132.781470 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -31.709 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -433.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.296642 (E_RNA) where: Base-Base interactions energy: -312.559 where: short stacking energy: -123.876 Base-Backbone interact. energy: -1.321 local terms energy: -121.416240 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -29.340 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -578.417932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664014 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -172.032 Base-Backbone interact. energy: -2.450 local terms energy: -155.971144 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -578.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435184 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.594 local terms energy: -177.144241 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -45.454 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -541.794947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931298 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -152.193 Base-Backbone interact. energy: -1.928 local terms energy: -158.147883 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.730 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -535.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687222 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.383 local terms energy: -151.460039 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -525.600060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831083 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.685 local terms energy: -155.893854 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -37.445 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -463.303523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.303523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079155 (E_RNA) where: Base-Base interactions energy: -324.177 where: short stacking energy: -131.448 Base-Backbone interact. energy: -1.246 local terms energy: -138.656340 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -493.084736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.084736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754248 (E_RNA) where: Base-Base interactions energy: -350.586 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.441 local terms energy: -144.727405 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.373 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -477.039223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.050251 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -133.437 Base-Backbone interact. energy: 0.030 local terms energy: -131.532965 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.490 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -444.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.390708 (E_RNA) where: Base-Base interactions energy: -313.907 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.688 local terms energy: -132.795296 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -33.026 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -451.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.671136 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.996 local terms energy: -134.728594 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -587.406218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291930 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -161.710 Base-Backbone interact. energy: -3.060 local terms energy: -167.785601 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.886 (S_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: 307 Temperature: 0.950000 Total energy: -560.609762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512917 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -160.215 Base-Backbone interact. energy: 0.096 local terms energy: -163.431098 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -564.585781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517966 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -173.419 Base-Backbone interact. energy: -1.265 local terms energy: -157.394583 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -46.818 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -541.992577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139708 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -158.365 Base-Backbone interact. energy: 0.448 local terms energy: -152.773586 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.646 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -533.518463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706640 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.772 local terms energy: -145.385924 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -38.103 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -517.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043668 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.131 local terms energy: -151.003724 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -42.349 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: 307 Temperature: 1.200000 Total energy: -463.755175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652032 (E_RNA) where: Base-Base interactions energy: -320.883 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.755 local terms energy: -145.014038 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -31.387 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -465.368837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.801834 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -137.289 Base-Backbone interact. energy: -1.597 local terms energy: -140.997704 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -35.727 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -466.397956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.397956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.909229 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.469 local terms energy: -140.431201 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -455.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.603290 (E_RNA) where: Base-Base interactions energy: -330.960 where: short stacking energy: -138.094 Base-Backbone interact. energy: -1.029 local terms energy: -126.614342 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -32.701 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -571.155059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414969 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.255 local terms energy: -154.559287 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.225 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: 308 Temperature: 0.950000 Total energy: -562.643194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972178 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -166.221 Base-Backbone interact. energy: -1.551 local terms energy: -160.739313 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -42.149 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -579.299233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746247 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -165.380 Base-Backbone interact. energy: -1.533 local terms energy: -164.882081 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -41.101 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -542.604869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764177 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -166.067 Base-Backbone interact. energy: 0.386 local terms energy: -149.243902 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -42.708 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -521.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826475 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -158.364 Base-Backbone interact. energy: 0.181 local terms energy: -153.158229 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.126 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -532.170303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.170303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870618 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -155.788 Base-Backbone interact. energy: -1.368 local terms energy: -161.817601 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -42.630 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -492.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371564 (E_RNA) where: Base-Base interactions energy: -349.893 where: short stacking energy: -149.364 Base-Backbone interact. energy: -2.597 local terms energy: -141.881928 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.969 (S_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: 308 Temperature: 1.250000 Total energy: -457.219113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492260 (E_RNA) where: Base-Base interactions energy: -324.879 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.150 local terms energy: -134.462807 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -33.450 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -450.864248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.864248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.681058 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -130.536 Base-Backbone interact. energy: -1.936 local terms energy: -119.001145 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 1.817 (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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -454.810871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.810871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.231816 (E_RNA) where: Base-Base interactions energy: -337.199 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.743 local terms energy: -120.289509 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -580.757296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541406 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -175.954 Base-Backbone interact. energy: -1.249 local terms energy: -157.729782 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.427 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -568.383070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845472 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -156.430 Base-Backbone interact. energy: -2.288 local terms energy: -167.552371 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -41.684 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: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -541.474372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285355 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -154.007 Base-Backbone interact. energy: -1.176 local terms energy: -156.030123 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -38.159 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -534.715421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.776719 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.427 local terms energy: -152.720166 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -529.358250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558250 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -156.873 Base-Backbone interact. energy: -1.308 local terms energy: -144.551389 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -36.998 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -510.893472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.653356 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.450 local terms energy: -145.743982 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.267 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: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -480.560293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.560293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064463 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -147.936 Base-Backbone interact. energy: 0.154 local terms energy: -139.751232 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -34.514 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -460.895470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.895470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231904 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.498 local terms energy: -138.256480 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -461.181471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.181471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471057 (E_RNA) where: Base-Base interactions energy: -341.579 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.369 local terms energy: -120.523100 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.769 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -441.952627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.952627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.237554 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.720 local terms energy: -146.405524 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -24.724 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -577.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751735 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -173.956 Base-Backbone interact. energy: -1.410 local terms energy: -164.359711 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -42.834 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -572.326455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282863 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -161.608 Base-Backbone interact. energy: -1.208 local terms energy: -159.322427 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -43.561 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: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -541.945191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.557802 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.951 local terms energy: -155.383233 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -35.012 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -537.182940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309736 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.591 local terms energy: -168.359000 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.371 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -531.421935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434544 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.586 local terms energy: -153.211019 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -489.892624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567392 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.419 local terms energy: -148.798613 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.050 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -472.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181801 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.196 local terms energy: -143.995863 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -38.419 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.810103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.282217 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.173 local terms energy: -145.864898 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -35.645 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -464.303638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753957 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -133.589 Base-Backbone interact. energy: -1.429 local terms energy: -144.141814 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -37.245 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -443.018271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.018271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358868 (E_RNA) where: Base-Base interactions energy: -313.298 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.828 local terms energy: -130.232454 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -36.042 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -573.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857550 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.369 local terms energy: -160.153785 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.058 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -572.208853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725320 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.225 local terms energy: -160.114606 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -545.522952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582871 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -161.333 Base-Backbone interact. energy: -2.146 local terms energy: -172.520566 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -40.301 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: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -536.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263186 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.989 local terms energy: -143.134572 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -545.742472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615394 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.971 local terms energy: -160.588808 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -39.877 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: 311 Temperature: 1.150000 Total energy: -476.835147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144705 (E_RNA) where: Base-Base interactions energy: -330.367 where: short stacking energy: -136.632 Base-Backbone interact. energy: -1.724 local terms energy: -145.053976 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -521.818687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445545 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.887 local terms energy: -150.217341 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.666 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -485.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821814 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -145.144 Base-Backbone interact. energy: -1.318 local terms energy: -133.798025 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.833 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -462.730957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269801 (E_RNA) where: Base-Base interactions energy: -333.016 where: short stacking energy: -141.537 Base-Backbone interact. energy: 1.084 local terms energy: -132.338022 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.174 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -395.200941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.660618 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -117.035 Base-Backbone interact. energy: 0.585 local terms energy: -117.607897 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -18.976 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -574.751569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813253 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.646 local terms energy: -151.552527 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -44.314 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -551.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104050 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -161.459 Base-Backbone interact. energy: -1.013 local terms energy: -162.853797 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -36.728 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -547.065762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135700 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -145.976 Base-Backbone interact. energy: -1.134 local terms energy: -154.896094 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -33.937 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -531.080588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.080588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.294916 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -153.194 Base-Backbone interact. energy: 0.433 local terms energy: -155.179489 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -514.941192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647178 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.455 local terms energy: -149.954995 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -37.004 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -500.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.118850 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.236 local terms energy: -148.772989 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.265 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -503.205469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.205469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294236 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.707 local terms energy: -146.901191 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -484.535084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.535084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383345 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.514 local terms energy: -133.802917 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -452.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055565 (E_RNA) where: Base-Base interactions energy: -315.107 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.554 local terms energy: -140.394555 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -30.046 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -401.271451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.909405 (E_RNA) where: Base-Base interactions energy: -280.794 where: short stacking energy: -125.769 Base-Backbone interact. energy: -1.204 local terms energy: -127.911962 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 8.638 (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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -574.654015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255815 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.438 local terms energy: -160.284324 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -40.952 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -556.691209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095024 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.089 local terms energy: -151.840442 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -36.111 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -540.165285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.165285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983730 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -161.747 Base-Backbone interact. energy: -1.439 local terms energy: -151.331321 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.859 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -533.967956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.967956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937552 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.617 local terms energy: -155.412416 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -523.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715309 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.734 local terms energy: -151.151271 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.886 (S_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: 313 Temperature: 1.150000 Total energy: -512.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.195844 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.152 local terms energy: -157.925729 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.303 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -477.661193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.661193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568362 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -143.657 Base-Backbone interact. energy: -2.354 local terms energy: -141.737604 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -37.471 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -478.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.642980 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.228 local terms energy: -150.274485 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.192 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -414.562100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.562100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.422416 (E_RNA) where: Base-Base interactions energy: -286.510 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.313 local terms energy: -131.599673 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 3.860 (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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -441.093820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.093820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.298782 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -118.872 Base-Backbone interact. energy: -1.440 local terms energy: -135.082560 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -31.068 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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -587.051183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130310 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -173.086 Base-Backbone interact. energy: -1.099 local terms energy: -160.051143 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -41.833 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -550.048923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550547 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -169.162 Base-Backbone interact. energy: -1.994 local terms energy: -162.857784 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -38.260 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -536.158134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.173006 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -160.058 Base-Backbone interact. energy: -2.526 local terms energy: -155.244929 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.033 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -555.595700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659794 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -160.488 Base-Backbone interact. energy: -1.395 local terms energy: -157.416163 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.981 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -529.441473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264731 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.091 local terms energy: -155.193170 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -37.426 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.772453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.250742 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.683 local terms energy: -147.870551 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.806 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -484.636875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.636875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226546 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -148.948 Base-Backbone interact. energy: -1.046 local terms energy: -141.187200 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -36.379 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -467.109626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.109626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.160053 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.416 local terms energy: -132.730836 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -34.233 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: 314 Temperature: 1.300000 Total energy: -457.173939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.173939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729411 (E_RNA) where: Base-Base interactions energy: -322.960 where: short stacking energy: -136.050 Base-Backbone interact. energy: -1.060 local terms energy: -133.709602 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -34.822 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: 314 Temperature: 1.350000 Total energy: -397.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.419574 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.640 local terms energy: -123.724325 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 3.615 (S_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: 315 Temperature: 0.900000 Total energy: -591.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784470 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.787 local terms energy: -171.924488 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 1.336 (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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -566.559704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496616 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -164.513 Base-Backbone interact. energy: -1.765 local terms energy: -165.310568 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -37.343 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -559.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916576 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.873 local terms energy: -165.915852 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.369 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -552.356901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.356901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846618 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.557 local terms energy: -152.956287 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -37.897 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -528.813667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753555 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -155.856 Base-Backbone interact. energy: -1.361 local terms energy: -160.342259 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.539 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -505.977222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050559 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -152.306 Base-Backbone interact. energy: -1.012 local terms energy: -161.293869 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -39.956 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -472.563289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.563289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.714465 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.504 local terms energy: -133.986837 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -490.539418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.539418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007901 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.407 local terms energy: -132.011900 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 1.468 (S_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: 315 Temperature: 1.300000 Total energy: -443.755790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.984264 (E_RNA) where: Base-Base interactions energy: -323.268 where: short stacking energy: -120.795 Base-Backbone interact. energy: -1.951 local terms energy: -118.764893 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -450.421813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.421813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.280619 (E_RNA) where: Base-Base interactions energy: -325.894 where: short stacking energy: -136.377 Base-Backbone interact. energy: 0.155 local terms energy: -127.541712 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -33.730 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -566.371292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974737 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -185.577 Base-Backbone interact. energy: -1.104 local terms energy: -154.179186 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -43.822 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -548.183101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670080 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -160.355 Base-Backbone interact. energy: -2.193 local terms energy: -156.827416 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -545.813154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.813154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664836 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -160.005 Base-Backbone interact. energy: -1.710 local terms energy: -157.516278 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -35.778 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -557.214265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082379 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.303 local terms energy: -166.615100 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.868 (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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -527.812001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.812001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228681 (E_RNA) where: Base-Base interactions energy: -373.492 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.493 local terms energy: -155.243790 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -39.856 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -520.942238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247942 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.408 local terms energy: -145.018385 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -492.521854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815954 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.897 local terms energy: -151.246253 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -467.277154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.474695 (E_RNA) where: Base-Base interactions energy: -335.878 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.077 local terms energy: -132.519708 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -26.005 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -464.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.180722 (E_RNA) where: Base-Base interactions energy: -320.360 where: short stacking energy: -128.060 Base-Backbone interact. energy: -2.316 local terms energy: -142.504933 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -456.080688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.335084 (E_RNA) where: Base-Base interactions energy: -325.302 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.378 local terms energy: -131.654517 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -562.894541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188704 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.445 local terms energy: -166.612191 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -42.224 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -537.653830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824167 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -155.240 Base-Backbone interact. energy: -2.190 local terms energy: -143.502532 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.819 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -538.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199114 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.906 local terms energy: -161.840010 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -37.941 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -543.605234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.605234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004273 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -156.149 Base-Backbone interact. energy: -1.173 local terms energy: -169.125079 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -549.878216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411961 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -158.938 Base-Backbone interact. energy: -1.469 local terms energy: -150.789938 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.285 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -499.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105894 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -154.581 Base-Backbone interact. energy: -1.520 local terms energy: -136.286809 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.427 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -497.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360722 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -158.603 Base-Backbone interact. energy: 0.436 local terms energy: -140.986058 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -40.503 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -467.719062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.633924 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -142.297 Base-Backbone interact. energy: -1.028 local terms energy: -139.309512 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.416 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -459.940960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.647972 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.866 local terms energy: -123.613488 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -31.554 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -431.779962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.779962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.554933 (E_RNA) where: Base-Base interactions energy: -306.245 where: short stacking energy: -121.378 Base-Backbone interact. energy: 0.003 local terms energy: -127.313314 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -28.857 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: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -569.621767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482366 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -167.964 Base-Backbone interact. energy: 0.669 local terms energy: -169.741508 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -45.875 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -538.991415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.991415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.904093 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.110 local terms energy: -145.692615 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.997 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -559.554531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495026 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.860 local terms energy: -170.541728 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 1.940 (S_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: 318 Temperature: 1.050000 Total energy: -527.014886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.014886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798412 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -156.127 Base-Backbone interact. energy: -1.026 local terms energy: -152.213578 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.784 (S_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: 318 Temperature: 1.100000 Total energy: -548.312495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108003 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -160.753 Base-Backbone interact. energy: 0.357 local terms energy: -152.081890 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -44.296 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -501.501795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221720 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.162 local terms energy: -151.066328 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -39.309 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -499.690144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432422 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -159.894 Base-Backbone interact. energy: -1.415 local terms energy: -142.039465 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 2.742 (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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -480.546243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.546243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.356865 (E_RNA) where: Base-Base interactions energy: -340.595 where: short stacking energy: -149.318 Base-Backbone interact. energy: -1.121 local terms energy: -141.641157 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -471.560146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.560146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412147 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -139.126 Base-Backbone interact. energy: -1.505 local terms energy: -125.421270 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -31.879 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -452.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.682098 (E_RNA) where: Base-Base interactions energy: -321.010 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.114 local terms energy: -133.557602 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -42.940 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -570.741390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444933 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.167 local terms energy: -174.017248 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -542.490568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871186 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.628 local terms energy: -152.542844 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -35.256 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -542.434229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776262 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -168.597 Base-Backbone interact. energy: -3.295 local terms energy: -156.779544 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.447 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -536.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984747 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.945 local terms energy: -143.876347 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -36.031 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -512.968198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979840 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -154.025 Base-Backbone interact. energy: -1.014 local terms energy: -144.578615 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -34.010 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -507.697461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.697461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565545 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.835 local terms energy: -147.678098 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -41.179 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -478.517966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.517966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.295251 (E_RNA) where: Base-Base interactions energy: -342.181 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.515 local terms energy: -137.599325 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -27.703 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -485.588693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757967 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -148.660 Base-Backbone interact. energy: -1.068 local terms energy: -129.877312 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -33.604 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -471.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258810 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.092 local terms energy: -140.178064 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.990 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -457.401146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.401146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184091 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -143.632 Base-Backbone interact. energy: 0.072 local terms energy: -119.048692 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -30.367 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -576.707580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988598 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -186.052 Base-Backbone interact. energy: -0.834 local terms energy: -164.284961 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.925 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -548.597957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202273 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -158.545 Base-Backbone interact. energy: -2.592 local terms energy: -163.276609 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -36.880 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -557.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565572 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.450 local terms energy: -154.908747 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -42.603 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -559.987104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893226 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -171.191 Base-Backbone interact. energy: -2.420 local terms energy: -165.473034 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -42.552 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -509.053800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.053800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032689 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.638 local terms energy: -159.179582 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -505.851131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.851131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409421 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.225 local terms energy: -146.386366 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.933 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -487.243949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.243949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845571 (E_RNA) where: Base-Base interactions energy: -348.568 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.246 local terms energy: -140.031165 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -29.328 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -469.834960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.834960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.923593 (E_RNA) where: Base-Base interactions energy: -340.094 where: short stacking energy: -146.359 Base-Backbone interact. energy: 0.822 local terms energy: -132.651603 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -35.863 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -468.608222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801570 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.640 local terms energy: -144.922626 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 2.193 (S_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: 320 Temperature: 1.350000 Total energy: -485.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065724 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.510 local terms energy: -141.184619 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -35.278 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -576.067079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476183 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.684 local terms energy: -168.227194 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -45.252 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: 321 Temperature: 0.950000 Total energy: -567.543353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313558 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -165.372 Base-Backbone interact. energy: 0.163 local terms energy: -151.016519 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -37.601 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -539.801778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837002 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.871 local terms energy: -158.349629 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -38.164 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -528.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673526 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -163.978 Base-Backbone interact. energy: -1.043 local terms energy: -152.703511 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -40.518 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -524.566500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482062 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.591 local terms energy: -159.391840 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -523.585983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.585983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244952 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -150.242 Base-Backbone interact. energy: -1.255 local terms energy: -165.166322 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -39.579 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -511.104819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.104819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087356 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -156.509 Base-Backbone interact. energy: -2.331 local terms energy: -137.274036 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.280 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.788207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.788207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068226 (E_RNA) where: Base-Base interactions energy: -352.234 where: short stacking energy: -154.080 Base-Backbone interact. energy: -1.864 local terms energy: -138.970409 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -470.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097523 (E_RNA) where: Base-Base interactions energy: -337.222 where: short stacking energy: -141.866 Base-Backbone interact. energy: -1.484 local terms energy: -133.391335 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -31.266 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -399.148214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.148214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321763 (E_RNA) where: Base-Base interactions energy: -296.551 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.255 local terms energy: -103.515852 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -28.189 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -578.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201844 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -177.224 Base-Backbone interact. energy: -1.552 local terms energy: -170.089505 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -44.818 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -558.084683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.084683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617321 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.914 local terms energy: -143.656266 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -520.204869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691366 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -150.490 Base-Backbone interact. energy: -1.822 local terms energy: -148.281649 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -530.073575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952317 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -155.578 Base-Backbone interact. energy: 0.070 local terms energy: -144.744041 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -30.167 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -521.650435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.650435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.488046 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.941 local terms energy: -142.439199 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 1.838 (S_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: 322 Temperature: 1.150000 Total energy: -511.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.341449 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.757 local terms energy: -143.018761 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -41.572 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -504.126262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.126262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910145 (E_RNA) where: Base-Base interactions energy: -354.071 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.052 local terms energy: -150.787557 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -34.369 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -458.277831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.277831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408185 (E_RNA) where: Base-Base interactions energy: -330.246 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.771 local terms energy: -128.391060 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -29.672 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -479.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823656 (E_RNA) where: Base-Base interactions energy: -354.635 where: short stacking energy: -146.045 Base-Backbone interact. energy: -1.000 local terms energy: -127.188754 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -42.690 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -456.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.510763 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.163 local terms energy: -128.687956 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -27.797 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -579.263093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309959 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -169.554 Base-Backbone interact. energy: -2.514 local terms energy: -176.321538 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -45.271 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -571.407087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.407087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508300 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -163.211 Base-Backbone interact. energy: -1.999 local terms energy: -163.940704 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -36.716 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -536.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150786 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -160.934 Base-Backbone interact. energy: -3.473 local terms energy: -146.667975 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.205 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -531.381342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396493 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -160.824 Base-Backbone interact. energy: 1.654 local terms energy: -157.985340 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -39.578 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -522.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578933 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.249 local terms energy: -155.792462 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.875 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -507.540996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.417516 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.319 local terms energy: -143.116072 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -42.658 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -511.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870468 (E_RNA) where: Base-Base interactions energy: -356.225 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.540 local terms energy: -157.105034 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -41.319 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -476.929995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.929995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152832 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -141.765 Base-Backbone interact. energy: -1.299 local terms energy: -129.985608 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -29.946 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -481.613061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.892896 (E_RNA) where: Base-Base interactions energy: -343.927 where: short stacking energy: -150.607 Base-Backbone interact. energy: -1.482 local terms energy: -140.484485 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -457.823712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304751 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.275 local terms energy: -124.109596 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -25.540 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -575.759458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991705 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -172.621 Base-Backbone interact. energy: -1.977 local terms energy: -182.268576 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -48.990 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -582.207907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971668 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.598 local terms energy: -165.618181 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -38.656 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -543.710718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036537 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -163.516 Base-Backbone interact. energy: -1.008 local terms energy: -153.148485 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -37.218 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -531.538751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019820 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -168.946 Base-Backbone interact. energy: -1.406 local terms energy: -144.438190 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 2.481 (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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -513.849953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376216 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -148.865 Base-Backbone interact. energy: -1.867 local terms energy: -149.113301 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -35.638 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -491.560502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555080 (E_RNA) where: Base-Base interactions energy: -355.090 where: short stacking energy: -140.949 Base-Backbone interact. energy: -1.225 local terms energy: -137.240662 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -492.991444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726035 (E_RNA) where: Base-Base interactions energy: -343.004 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.745 local terms energy: -149.977339 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -484.264546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.252359 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -139.018 Base-Backbone interact. energy: 1.325 local terms energy: -145.987649 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.988 (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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -465.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203826 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.145 local terms energy: -145.970704 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.700 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -407.524035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.524035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.471062 (E_RNA) where: Base-Base interactions energy: -297.936 where: short stacking energy: -121.141 Base-Backbone interact. energy: -2.149 local terms energy: -109.385247 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -33.360 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -567.891073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012551 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -164.335 Base-Backbone interact. energy: -1.499 local terms energy: -159.669847 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -38.252 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -575.991451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710877 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -173.111 Base-Backbone interact. energy: -1.024 local terms energy: -142.327129 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -36.656 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -535.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.390173 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -151.965 Base-Backbone interact. energy: -1.767 local terms energy: -163.658750 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -39.830 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -541.949970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.960158 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -160.278 Base-Backbone interact. energy: -2.505 local terms energy: -156.188150 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -42.191 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: 325 Temperature: 1.100000 Total energy: -532.752383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665182 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -147.760 Base-Backbone interact. energy: -1.813 local terms energy: -147.406058 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -32.139 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -509.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968319 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -159.802 Base-Backbone interact. energy: -1.149 local terms energy: -143.170569 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -38.322 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -479.753406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907376 (E_RNA) where: Base-Base interactions energy: -334.166 where: short stacking energy: -133.080 Base-Backbone interact. energy: -1.088 local terms energy: -146.653595 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -31.180 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -476.030147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.030147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.739951 (E_RNA) where: Base-Base interactions energy: -341.253 where: short stacking energy: -137.886 Base-Backbone interact. energy: -2.393 local terms energy: -134.094088 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.593 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -470.993488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.993488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675422 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.935 local terms energy: -112.940731 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -30.692 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -441.779375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.779375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451600 (E_RNA) where: Base-Base interactions energy: -314.948 where: short stacking energy: -126.433 Base-Backbone interact. energy: -1.025 local terms energy: -127.478678 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -578.494139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629799 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.941 local terms energy: -163.027943 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.985 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -583.811140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145618 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.176 local terms energy: -151.620962 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -514.910532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672745 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.388 local terms energy: -143.087799 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.242 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -543.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266725 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -166.675 Base-Backbone interact. energy: -1.205 local terms energy: -159.668916 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -522.862931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760433 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.521 local terms energy: -151.239491 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -41.684 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -506.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660317 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.275 local terms energy: -143.286096 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -31.635 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -495.923285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.065791 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.172 local terms energy: -143.731750 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.066 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -490.607934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.607934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125470 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.133 local terms energy: -135.546671 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -30.200 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -487.514789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.514789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499660 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.263 local terms energy: -142.320726 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 3.985 (S_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: 326 Temperature: 1.350000 Total energy: -444.664485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.122384 (E_RNA) where: Base-Base interactions energy: -315.208 where: short stacking energy: -109.858 Base-Backbone interact. energy: -1.747 local terms energy: -129.167021 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -23.086 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -576.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807006 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.772 local terms energy: -167.584076 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -38.682 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -537.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778097 (E_RNA) where: Base-Base interactions energy: -382.462 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.304 local terms energy: -157.012965 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.406 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -568.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727300 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -173.171 Base-Backbone interact. energy: -3.181 local terms energy: -157.251562 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -43.814 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -532.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281838 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -164.670 Base-Backbone interact. energy: 0.912 local terms energy: -154.203641 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -37.441 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -519.732808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.732808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859883 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -147.221 Base-Backbone interact. energy: 0.001 local terms energy: -153.939034 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -33.449 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: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -496.638030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844543 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -150.769 Base-Backbone interact. energy: -1.693 local terms energy: -136.468321 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -38.669 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -471.787082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996451 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.075 local terms energy: -136.078536 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -31.812 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -480.718572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991080 (E_RNA) where: Base-Base interactions energy: -343.098 where: short stacking energy: -138.106 Base-Backbone interact. energy: -1.968 local terms energy: -136.925381 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -465.738356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276951 (E_RNA) where: Base-Base interactions energy: -342.237 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.060 local terms energy: -123.979447 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -33.974 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -454.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.303064 (E_RNA) where: Base-Base interactions energy: -335.712 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.232 local terms energy: -120.358477 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -28.284 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -577.724145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665374 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -177.745 Base-Backbone interact. energy: -1.466 local terms energy: -168.955856 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -45.097 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -549.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149320 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.555 local terms energy: -161.361866 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -540.940579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453300 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -161.365 Base-Backbone interact. energy: 0.584 local terms energy: -160.802712 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.081 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -547.897682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.897682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256793 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.616 local terms energy: -158.799814 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -521.895094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643222 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.337 local terms energy: -147.179844 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -42.671 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -498.338891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.338891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686986 (E_RNA) where: Base-Base interactions energy: -337.561 where: short stacking energy: -139.391 Base-Backbone interact. energy: -3.334 local terms energy: -158.791493 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -35.594 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: 328 Temperature: 1.200000 Total energy: -489.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.942645 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -144.718 Base-Backbone interact. energy: -1.245 local terms energy: -146.944475 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.045 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -451.500619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.500619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.982993 (E_RNA) where: Base-Base interactions energy: -316.275 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.885 local terms energy: -136.823147 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -32.426 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -463.511360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.511360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762658 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.586 local terms energy: -135.923374 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -34.629 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -450.557877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.557877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250514 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.294 local terms energy: -134.943967 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -29.743 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -580.277063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476308 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -177.844 Base-Backbone interact. energy: -0.334 local terms energy: -163.067499 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -43.797 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -565.353068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056277 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -167.542 Base-Backbone interact. energy: -1.885 local terms energy: -166.951835 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -544.589172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.589172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.251528 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -169.089 Base-Backbone interact. energy: 0.444 local terms energy: -162.354307 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.405 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: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -537.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353676 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.847 local terms energy: -158.973684 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -515.519342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223742 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.676 local terms energy: -148.574256 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -31.476 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -516.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.921018 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -159.963 Base-Backbone interact. energy: 5.264 local terms energy: -153.148539 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -37.067 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -507.451398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214723 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -158.072 Base-Backbone interact. energy: 2.248 local terms energy: -143.256732 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -477.172974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010606 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.946 local terms energy: -129.788499 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 1.838 (S_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: 329 Temperature: 1.300000 Total energy: -478.081768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435862 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -145.652 Base-Backbone interact. energy: 0.189 local terms energy: -147.262397 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -37.094 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -455.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615404 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.497 local terms energy: -132.543967 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -586.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459538 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -173.586 Base-Backbone interact. energy: -1.454 local terms energy: -178.976307 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -43.993 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -553.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884660 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -176.180 Base-Backbone interact. energy: -1.649 local terms energy: -162.421936 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -41.828 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -543.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.634137 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.179 local terms energy: -161.015415 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.115 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -538.893067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762303 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.994 local terms energy: -164.244725 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.100 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -514.132942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619472 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.641 local terms energy: -134.177550 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -514.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742732 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.255 local terms energy: -158.439775 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -44.698 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -487.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123847 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.893 local terms energy: -142.805814 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -40.762 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -490.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200052 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.381 local terms energy: -139.360598 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.078 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -428.193089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.193089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662791 (E_RNA) where: Base-Base interactions energy: -314.004 where: short stacking energy: -124.611 Base-Backbone interact. energy: -1.688 local terms energy: -113.970823 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -23.573 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -458.237588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.237588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393358 (E_RNA) where: Base-Base interactions energy: -325.900 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.139 local terms energy: -136.354755 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -582.749962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355787 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -170.518 Base-Backbone interact. energy: -1.258 local terms energy: -169.784831 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -43.301 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: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -574.353657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733160 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.843 local terms energy: -166.272526 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -45.710 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -538.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.178827 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.219 local terms energy: -160.327132 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.921 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -539.847929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853543 (E_RNA) where: Base-Base interactions energy: -378.908 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.763 local terms energy: -161.181871 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -37.314 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -535.720345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255358 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -161.398 Base-Backbone interact. energy: -1.366 local terms energy: -147.330377 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -502.275155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420028 (E_RNA) where: Base-Base interactions energy: -351.028 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.037 local terms energy: -152.354447 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -34.042 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -500.113712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.806537 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -149.449 Base-Backbone interact. energy: 0.311 local terms energy: -164.131994 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -43.819 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -498.177374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.520806 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.990 local terms energy: -140.702908 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -465.269915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.269915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102979 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.784 local terms energy: -142.408137 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -33.141 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -440.345783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.345783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.910978 (E_RNA) where: Base-Base interactions energy: -331.644 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.919 local terms energy: -109.347733 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -22.109 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -576.646021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305303 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -180.535 Base-Backbone interact. energy: 1.018 local terms energy: -169.065627 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -43.116 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -552.339897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244446 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -162.967 Base-Backbone interact. energy: -2.890 local terms energy: -169.440061 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -43.088 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -549.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428482 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.470 local terms energy: -159.564054 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.522 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -534.363034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024640 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.191 local terms energy: -153.943970 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -511.173353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442003 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -162.386 Base-Backbone interact. energy: -1.794 local terms energy: -155.459488 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -40.502 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: 332 Temperature: 1.150000 Total energy: -524.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021000 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -155.403 Base-Backbone interact. energy: -1.385 local terms energy: -151.705412 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -504.170153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129311 (E_RNA) where: Base-Base interactions energy: -361.250 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.014 local terms energy: -143.865631 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -34.988 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -453.600102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.000269 (E_RNA) where: Base-Base interactions energy: -323.249 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.088 local terms energy: -134.662559 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -461.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.319360 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -138.724 Base-Backbone interact. energy: -1.051 local terms energy: -126.185718 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -32.335 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -416.883668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.883668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.293495 (E_RNA) where: Base-Base interactions energy: -289.963 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.237 local terms energy: -129.094113 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -21.068 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -581.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793945 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -165.669 Base-Backbone interact. energy: -2.208 local terms energy: -164.925441 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -45.636 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -571.812838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305138 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.629 local terms energy: -170.898642 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.826 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -554.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.179164 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -165.776 Base-Backbone interact. energy: -2.026 local terms energy: -157.310439 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.819 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -516.030693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.030693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713964 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.322 local terms energy: -152.569710 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -35.583 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -529.112125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160785 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -151.625 Base-Backbone interact. energy: 0.084 local terms energy: -159.061564 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -44.680 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -534.908413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.908837 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.206 local terms energy: -165.001230 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.230 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -499.594331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.594331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432202 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -144.856 Base-Backbone interact. energy: 1.605 local terms energy: -144.044210 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -464.891290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.891290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350911 (E_RNA) where: Base-Base interactions energy: -325.801 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.643 local terms energy: -140.907248 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.523 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.403783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.403783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857340 (E_RNA) where: Base-Base interactions energy: -368.218 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.134 local terms energy: -130.504671 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -35.863 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -461.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.302387 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.371 local terms energy: -135.229404 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -35.464 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -574.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719417 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -179.366 Base-Backbone interact. energy: -0.131 local terms energy: -171.708566 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -45.482 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -575.323678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248931 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -161.124 Base-Backbone interact. energy: -1.029 local terms energy: -160.314273 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.925 (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: 334 Temperature: 1.000000 Total energy: -530.707636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600858 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.557 local terms energy: -153.024398 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -40.388 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -548.190981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.190981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621912 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -158.733 Base-Backbone interact. energy: -1.284 local terms energy: -154.346235 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -37.909 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -544.438872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733187 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -164.043 Base-Backbone interact. energy: -1.949 local terms energy: -161.622786 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -39.035 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -503.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727551 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.128 local terms energy: -147.310682 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -497.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.394134 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.956 local terms energy: -141.874918 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -33.410 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: 334 Temperature: 1.250000 Total energy: -466.628632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659528 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.197 local terms energy: -134.085196 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -443.546108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527046 (E_RNA) where: Base-Base interactions energy: -315.671 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.432 local terms energy: -129.424921 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -473.967534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632308 (E_RNA) where: Base-Base interactions energy: -334.861 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.463 local terms energy: -140.308035 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 2.665 (S_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: 335 Temperature: 0.900000 Total energy: -569.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215868 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -168.849 Base-Backbone interact. energy: 1.605 local terms energy: -162.823881 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -38.492 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -576.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870738 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -169.344 Base-Backbone interact. energy: -1.659 local terms energy: -170.272967 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.462 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -534.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001244 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.438 local terms energy: -168.015897 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -40.551 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -536.868882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004007 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.507 local terms energy: -156.345439 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -537.604738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.752090 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.675 local terms energy: -156.047409 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -40.551 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: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -516.896030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.896030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316791 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.840 local terms energy: -138.488257 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -492.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892075 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.724 local terms energy: -147.066973 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -485.135374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351399 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -146.579 Base-Backbone interact. energy: 1.562 local terms energy: -139.553288 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -459.990139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286046 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -139.525 Base-Backbone interact. energy: -1.245 local terms energy: -131.197533 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -33.176 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -449.725097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.046941 (E_RNA) where: Base-Base interactions energy: -321.969 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.931 local terms energy: -129.147757 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -33.212 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -582.717187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824046 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -165.232 Base-Backbone interact. energy: 0.480 local terms energy: -169.037109 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 1.107 (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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -565.177758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212705 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -177.281 Base-Backbone interact. energy: 0.735 local terms energy: -168.208908 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -546.914858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529156 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.477 local terms energy: -151.978834 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -540.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171802 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -160.368 Base-Backbone interact. energy: 1.007 local terms energy: -159.962182 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.828 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -523.216017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044997 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.410 local terms energy: -145.293994 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -512.807366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636854 (E_RNA) where: Base-Base interactions energy: -363.001 where: short stacking energy: -149.366 Base-Backbone interact. energy: 0.156 local terms energy: -151.791848 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -44.281 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -483.097979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243757 (E_RNA) where: Base-Base interactions energy: -340.640 where: short stacking energy: -134.826 Base-Backbone interact. energy: -1.073 local terms energy: -144.531138 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -34.814 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -470.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.115180 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.764 local terms energy: -128.654413 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -433.927940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.927940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.627537 (E_RNA) where: Base-Base interactions energy: -319.325 where: short stacking energy: -117.162 Base-Backbone interact. energy: -1.096 local terms energy: -114.206052 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -28.302 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -444.918325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.918325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396303 (E_RNA) where: Base-Base interactions energy: -322.429 where: short stacking energy: -124.069 Base-Backbone interact. energy: -1.178 local terms energy: -122.789772 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -23.546 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -578.693707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329320 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -175.677 Base-Backbone interact. energy: -1.329 local terms energy: -167.063567 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -559.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710552 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.575 local terms energy: -162.171985 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.505 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -552.358072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.615941 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -157.258 Base-Backbone interact. energy: -3.525 local terms energy: -161.637427 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -43.114 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -527.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644410 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.090 local terms energy: -154.620489 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -39.043 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -513.533849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.509148 (E_RNA) where: Base-Base interactions energy: -378.200 where: short stacking energy: -153.302 Base-Backbone interact. energy: -1.046 local terms energy: -135.262839 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -33.639 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -489.752427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052452 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.462 local terms energy: -135.516356 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 1.300 (S_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: 337 Temperature: 1.200000 Total energy: -474.529374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.529374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636903 (E_RNA) where: Base-Base interactions energy: -332.570 where: short stacking energy: -135.787 Base-Backbone interact. energy: -1.534 local terms energy: -143.532603 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -463.360930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.360930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306366 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.635 local terms energy: -131.936894 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -425.528252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217848 (E_RNA) where: Base-Base interactions energy: -301.231 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.682 local terms energy: -124.304869 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -441.319813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.319813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.271984 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.410 local terms energy: -133.949788 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -27.675 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -591.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728497 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -177.876 Base-Backbone interact. energy: 2.123 local terms energy: -168.384552 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -548.633823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.075246 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.662 local terms energy: -174.228645 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -44.576 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -546.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319196 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -162.761 Base-Backbone interact. energy: -1.590 local terms energy: -175.604107 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.375 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: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -536.126608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919017 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.161 local terms energy: -154.160045 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.661 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -516.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.766136 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -145.086 Base-Backbone interact. energy: -1.364 local terms energy: -153.282377 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -34.070 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -512.229009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227789 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -157.948 Base-Backbone interact. energy: 0.131 local terms energy: -146.110550 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -41.838 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -475.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.962365 (E_RNA) where: Base-Base interactions energy: -347.835 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.243 local terms energy: -128.884427 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -474.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.252323 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -130.856 Base-Backbone interact. energy: -1.505 local terms energy: -117.527902 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -33.203 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -454.531864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.368805 (E_RNA) where: Base-Base interactions energy: -319.228 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.203 local terms energy: -135.937540 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -40.211 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -379.753313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.753313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359347 (E_RNA) where: Base-Base interactions energy: -270.715 where: short stacking energy: -117.352 Base-Backbone interact. energy: 0.232 local terms energy: -114.875980 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -580.367626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917769 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -176.868 Base-Backbone interact. energy: -2.229 local terms energy: -175.214622 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.134 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -569.247898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632330 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -173.573 Base-Backbone interact. energy: -1.360 local terms energy: -173.562964 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -557.740573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820966 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.738 local terms energy: -174.631224 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -43.408 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -534.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249254 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.052 local terms energy: -155.513418 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -39.551 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -535.634819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739525 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -161.386 Base-Backbone interact. energy: -2.157 local terms energy: -159.742189 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. 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: -484.107608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002221 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -161.385 Base-Backbone interact. energy: 2.795 local terms energy: -129.465096 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -506.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473389 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -153.951 Base-Backbone interact. energy: -1.200 local terms energy: -151.757707 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -39.703 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -462.102157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.102157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.332881 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -146.118 Base-Backbone interact. energy: -1.380 local terms energy: -121.864779 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 4.231 (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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -446.194382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.194382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966642 (E_RNA) where: Base-Base interactions energy: -333.003 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.173 local terms energy: -116.137378 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -394.327446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.327446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.129805 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -107.436 Base-Backbone interact. energy: 0.163 local terms energy: -134.265865 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -568.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152698 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -176.298 Base-Backbone interact. energy: -1.190 local terms energy: -173.548026 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.236 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -557.524661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116248 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -169.122 Base-Backbone interact. energy: -1.083 local terms energy: -162.036542 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -45.582 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -557.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244406 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -174.578 Base-Backbone interact. energy: 0.718 local terms energy: -168.941027 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.662 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -540.296108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.509229 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.885 local terms energy: -159.938964 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -39.404 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -508.661158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611521 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -154.466 Base-Backbone interact. energy: -1.389 local terms energy: -144.591268 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -41.717 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -529.405942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876655 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.354 local terms energy: -161.170369 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.660 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -472.666444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.666444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509259 (E_RNA) where: Base-Base interactions energy: -343.011 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.914 local terms energy: -132.584281 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -480.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.217011 (E_RNA) where: Base-Base interactions energy: -339.850 where: short stacking energy: -150.265 Base-Backbone interact. energy: -1.637 local terms energy: -141.729935 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -38.843 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -412.468403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712172 (E_RNA) where: Base-Base interactions energy: -288.557 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.656 local terms energy: -129.499738 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -29.374 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -442.803638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.803638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992798 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.726 local terms energy: -123.645810 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -36.742 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: 341 Temperature: 0.900000 Total energy: -575.121907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623949 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.514 local terms energy: -177.159777 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -48.190 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -562.310336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092004 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.450 local terms energy: -152.768120 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -40.154 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -557.112419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861602 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.144 local terms energy: -162.622875 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -543.620433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666310 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -156.810 Base-Backbone interact. energy: 0.845 local terms energy: -172.234070 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -44.589 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -542.095823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.865999 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.328 local terms energy: -160.889975 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.547 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -521.471452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213745 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.268 local terms energy: -150.577234 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.527 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -486.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.967041 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.423 local terms energy: -145.032881 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -34.569 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.775906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.129471 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.251 local terms energy: -133.394326 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -38.359 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -414.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.640417 (E_RNA) where: Base-Base interactions energy: -292.655 where: short stacking energy: -126.685 Base-Backbone interact. energy: -1.216 local terms energy: -127.769436 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 7.276 (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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -403.019612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.019612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.905232 (E_RNA) where: Base-Base interactions energy: -290.606 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.415 local terms energy: -114.883732 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -567.898839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987332 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.764 local terms energy: -159.557958 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -42.206 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -566.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098884 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -174.494 Base-Backbone interact. energy: -1.394 local terms energy: -170.483203 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -46.993 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -540.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032083 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -164.165 Base-Backbone interact. energy: -2.412 local terms energy: -158.278358 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -38.421 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -539.609921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.509648 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -172.747 Base-Backbone interact. energy: -1.256 local terms energy: -156.095754 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.807 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -521.400460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.400460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246837 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -157.639 Base-Backbone interact. energy: -1.205 local terms energy: -158.066720 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -40.324 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -507.425730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.425730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.890413 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -149.525 Base-Backbone interact. energy: -1.000 local terms energy: -146.137348 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -34.411 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -497.855033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951121 (E_RNA) where: Base-Base interactions energy: -356.123 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.118 local terms energy: -142.710331 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -41.325 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -465.467554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824501 (E_RNA) where: Base-Base interactions energy: -336.317 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.111 local terms energy: -131.396444 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -28.434 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -414.611171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.611171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.508877 (E_RNA) where: Base-Base interactions energy: -292.889 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.866 local terms energy: -124.753755 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -397.711108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.079931 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -121.230 Base-Backbone interact. energy: 0.576 local terms energy: -126.418373 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -28.876 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -575.576891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700885 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.951 local terms energy: -158.901163 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.832 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -573.961523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458934 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.882 local terms energy: -171.429046 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.113 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -538.164836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031551 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -171.394 Base-Backbone interact. energy: -1.400 local terms energy: -155.381237 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -46.145 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -536.725732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302382 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.732 local terms energy: -161.873960 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -45.007 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -517.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323805 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -162.965 Base-Backbone interact. energy: 0.197 local terms energy: -147.636361 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -41.975 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -524.149767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648322 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.466 local terms energy: -136.820213 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.549 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -490.991332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.991332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752679 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.244 local terms energy: -138.806873 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -453.347329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869988 (E_RNA) where: Base-Base interactions energy: -339.818 where: short stacking energy: -137.169 Base-Backbone interact. energy: -1.185 local terms energy: -112.867150 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -415.344805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.767694 (E_RNA) where: Base-Base interactions energy: -290.153 where: short stacking energy: -113.576 Base-Backbone interact. energy: 0.020 local terms energy: -128.635125 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 3.423 (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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -423.135164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.135164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.098762 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -140.013 Base-Backbone interact. energy: 2.640 local terms energy: -117.616917 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -31.388 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -575.010961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161262 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -172.809 Base-Backbone interact. energy: 0.204 local terms energy: -159.712273 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.311 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -557.226209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324063 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.743 local terms energy: -165.551593 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -550.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968875 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.619 local terms energy: -169.907148 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.022 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -517.020962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495451 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -161.376 Base-Backbone interact. energy: 0.224 local terms energy: -147.361843 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.470 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -533.350138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335557 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -156.052 Base-Backbone interact. energy: -1.306 local terms energy: -156.585442 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -43.600 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -506.265593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501910 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -151.929 Base-Backbone interact. energy: -2.568 local terms energy: -142.141848 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -37.394 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -496.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.447066 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.168 local terms energy: -136.259250 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -475.321742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.151582 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -157.742 Base-Backbone interact. energy: 0.389 local terms energy: -128.114548 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -37.615 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -473.957355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.957355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686313 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -148.702 Base-Backbone interact. energy: -1.169 local terms energy: -137.859496 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -43.510 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -399.585477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.916991 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.055 local terms energy: -124.638965 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -24.407 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -586.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298715 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -170.938 Base-Backbone interact. energy: -3.203 local terms energy: -163.380362 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -42.340 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -554.836696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586040 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.996 local terms energy: -154.491581 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -545.411895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.411895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245687 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -148.298 Base-Backbone interact. energy: -1.058 local terms energy: -162.933908 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -36.494 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -519.198785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790186 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.786 local terms energy: -159.439219 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 2.591 (S_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: -511.830114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976850 (E_RNA) where: Base-Base interactions energy: -356.817 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.891 local terms energy: -155.268831 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -40.250 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -510.807436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.807436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522684 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -145.212 Base-Backbone interact. energy: -1.020 local terms energy: -155.226768 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -33.283 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -517.046388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.046388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.291308 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.581 local terms energy: -149.752141 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -34.135 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -480.709501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357694 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.608 local terms energy: -119.974129 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.335 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -453.191580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.191580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621287 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -139.382 Base-Backbone interact. energy: -1.438 local terms energy: -123.218666 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -29.164 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -412.250050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.250050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713172 (E_RNA) where: Base-Base interactions energy: -304.783 where: short stacking energy: -109.727 Base-Backbone interact. energy: -2.193 local terms energy: -105.737080 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -16.315 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -576.382630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015118 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.748 local terms energy: -159.632701 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -40.158 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -561.454964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684006 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -181.874 Base-Backbone interact. energy: -1.491 local terms energy: -168.335519 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -542.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260526 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.661 local terms energy: -160.774126 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.885 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -542.570581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625823 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -163.578 Base-Backbone interact. energy: -1.666 local terms energy: -161.986438 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -43.784 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -524.723210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528438 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -161.963 Base-Backbone interact. energy: 0.843 local terms energy: -134.154288 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.747 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -518.597484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.610363 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -152.437 Base-Backbone interact. energy: -1.374 local terms energy: -141.969995 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 2.013 (S_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: 346 Temperature: 1.200000 Total energy: -527.262683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275299 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.708 local terms energy: -152.919429 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 2.013 (S_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: -470.794280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497480 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.778 local terms energy: -131.996708 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -464.197471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692298 (E_RNA) where: Base-Base interactions energy: -332.331 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.246 local terms energy: -133.115792 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -33.549 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: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -431.457132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.457132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.008239 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -126.071 Base-Backbone interact. energy: -1.335 local terms energy: -115.901604 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -571.110606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535589 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.246 local terms energy: -162.043428 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -541.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973964 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.315 local terms energy: -158.923970 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -39.014 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -544.541387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.541387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921819 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.319 local terms energy: -154.690809 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -534.134318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.458577 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.917 local terms energy: -148.075682 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -36.515 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -541.917040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739548 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -160.905 Base-Backbone interact. energy: -1.661 local terms energy: -153.957658 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -38.546 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -521.940789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.082569 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.783 local terms energy: -145.322791 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -40.617 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -497.447560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.447560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.175393 (E_RNA) where: Base-Base interactions energy: -351.220 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.919 local terms energy: -147.036201 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -32.885 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -481.959164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642458 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.696 local terms energy: -142.657069 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -34.582 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -454.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.996933 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -143.961 Base-Backbone interact. energy: -1.491 local terms energy: -134.657451 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -422.258440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.258440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.000092 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -121.234 Base-Backbone interact. energy: -1.345 local terms energy: -119.962293 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -28.451 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -575.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372469 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -166.317 Base-Backbone interact. energy: -1.087 local terms energy: -155.607525 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.481 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -551.902725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547827 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.507 local terms energy: -165.411753 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.363 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -554.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.236004 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.740 local terms energy: -152.398438 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -544.681054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.681054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232641 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -156.080 Base-Backbone interact. energy: -1.377 local terms energy: -157.396148 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -38.094 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -528.788348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405627 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.772 local terms energy: -146.865191 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -36.840 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -514.088433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311740 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.566 local terms energy: -143.838911 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.246 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -481.254267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.673916 (E_RNA) where: Base-Base interactions energy: -357.683 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.986 local terms energy: -124.004730 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -32.216 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -467.105964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.570955 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -138.221 Base-Backbone interact. energy: 0.161 local terms energy: -133.052250 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -25.085 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -441.920941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.920941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153849 (E_RNA) where: Base-Base interactions energy: -304.023 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.370 local terms energy: -138.760814 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -31.481 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -454.667831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.370444 (E_RNA) where: Base-Base interactions energy: -320.745 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.276 local terms energy: -135.349991 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -583.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410980 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -168.417 Base-Backbone interact. energy: -1.044 local terms energy: -166.004884 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.510 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -561.513726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470989 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.574 local terms energy: -168.358146 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -41.370 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -551.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886508 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -167.738 Base-Backbone interact. energy: 1.396 local terms energy: -161.339564 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -41.411 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -559.146819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377746 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.847 local terms energy: -169.504600 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.480 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: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -535.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198216 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -153.161 Base-Backbone interact. energy: -1.759 local terms energy: -148.934247 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.364 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -499.159730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091891 (E_RNA) where: Base-Base interactions energy: -351.440 where: short stacking energy: -158.735 Base-Backbone interact. energy: -2.869 local terms energy: -146.783346 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.201 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -481.364912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.364912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.190470 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.213 local terms energy: -133.338119 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.378 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -453.151855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868300 (E_RNA) where: Base-Base interactions energy: -318.696 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.396 local terms energy: -134.777134 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -457.867137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.642835 (E_RNA) where: Base-Base interactions energy: -334.861 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.605 local terms energy: -124.176621 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -32.562 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -425.720917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.720917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.551854 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.900 local terms energy: -121.911362 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -29.780 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -595.675647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750627 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -173.082 Base-Backbone interact. energy: -2.144 local terms energy: -173.085533 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -555.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226142 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.074 local terms energy: -169.509793 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -544.881531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969183 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.762 local terms energy: -149.349286 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -539.166806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797824 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.133 local terms energy: -147.515216 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -501.815387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066121 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -141.452 Base-Backbone interact. energy: -2.177 local terms energy: -144.576892 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -509.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175170 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -136.814 Base-Backbone interact. energy: -0.522 local terms energy: -149.877443 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -35.944 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -443.688175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.688175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.512435 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.058 local terms energy: -123.060372 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -29.983 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -478.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591129 (E_RNA) where: Base-Base interactions energy: -328.063 where: short stacking energy: -136.356 Base-Backbone interact. energy: 0.124 local terms energy: -150.651424 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -34.199 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -461.180068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.639059 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.139 local terms energy: -140.394104 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.129 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -452.490627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.094397 (E_RNA) where: Base-Base interactions energy: -333.150 where: short stacking energy: -144.704 Base-Backbone interact. energy: -1.193 local terms energy: -118.751791 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -32.554 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -578.140319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742286 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.454 local terms energy: -158.486638 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -39.615 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -574.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376684 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -173.751 Base-Backbone interact. energy: -1.148 local terms energy: -173.256810 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -543.053199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366485 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -170.435 Base-Backbone interact. energy: -1.265 local terms energy: -158.489395 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.553 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -541.303079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790090 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.780 local terms energy: -148.663241 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -524.451271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.451271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382238 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.282 local terms energy: -159.745196 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.716 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -493.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.654730 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.577 local terms energy: -136.394427 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 2.076 (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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -475.440571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.769969 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.880 local terms energy: -141.322523 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.334 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -476.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.661158 (E_RNA) where: Base-Base interactions energy: -328.140 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.106 local terms energy: -150.415491 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -33.635 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -463.554776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.175934 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.612 local terms energy: -132.812352 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -440.401337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.401337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079743 (E_RNA) where: Base-Base interactions energy: -314.616 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.170 local terms energy: -126.293060 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -32.829 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -575.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041193 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -166.145 Base-Backbone interact. energy: -1.048 local terms energy: -158.696835 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -40.771 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -556.891581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738588 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -161.005 Base-Backbone interact. energy: -1.785 local terms energy: -165.717658 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -540.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551716 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.393 local terms energy: -158.331056 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -41.631 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -535.221253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.221253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243341 (E_RNA) where: Base-Base interactions energy: -372.073 where: short stacking energy: -162.836 Base-Backbone interact. energy: -1.849 local terms energy: -162.321237 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 1.022 (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: 352 Temperature: 1.100000 Total energy: -525.624850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678030 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -154.726 Base-Backbone interact. energy: -1.246 local terms energy: -158.860882 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -516.786436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129647 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -155.983 Base-Backbone interact. energy: -2.062 local terms energy: -155.565206 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -43.997 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -474.272156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.272156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912576 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -142.401 Base-Backbone interact. energy: -2.519 local terms energy: -140.564131 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -504.541415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540606 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.396 local terms energy: -155.946099 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -441.307173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.307173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.919920 (E_RNA) where: Base-Base interactions energy: -316.914 where: short stacking energy: -137.749 Base-Backbone interact. energy: -2.015 local terms energy: -122.990764 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -420.039283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.039283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.956455 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.573 local terms energy: -127.620431 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -26.239 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -582.683432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404213 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -168.597 Base-Backbone interact. energy: -1.896 local terms energy: -169.079348 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.264 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -553.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861591 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.887 local terms energy: -159.689110 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -38.753 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -540.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896884 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.430 local terms energy: -164.577098 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -552.343343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475592 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.936 local terms energy: -172.307960 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -529.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613465 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.242 local terms energy: -154.025106 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.800 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -536.553361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.255840 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.967 local terms energy: -153.681912 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.717 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -508.572656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.656558 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -150.247 Base-Backbone interact. energy: 1.112 local terms energy: -152.541568 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.281 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -476.173747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469755 (E_RNA) where: Base-Base interactions energy: -344.884 where: short stacking energy: -147.885 Base-Backbone interact. energy: -1.458 local terms energy: -131.127780 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.280 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -486.083307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.083307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897429 (E_RNA) where: Base-Base interactions energy: -345.657 where: short stacking energy: -139.237 Base-Backbone interact. energy: 1.076 local terms energy: -142.316466 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.492 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -412.760722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.915265 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.409 local terms energy: -123.762605 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -580.838525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547710 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -166.407 Base-Backbone interact. energy: -1.454 local terms energy: -159.535822 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -38.803 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -553.206667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717439 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -166.215 Base-Backbone interact. energy: -1.492 local terms energy: -153.253607 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -35.781 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -546.265713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390399 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -159.050 Base-Backbone interact. energy: -1.596 local terms energy: -167.448178 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -39.780 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -539.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853610 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -155.097 Base-Backbone interact. energy: -1.413 local terms energy: -162.923267 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. 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: -536.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006845 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.945 local terms energy: -153.430906 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.020 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -495.041060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.116396 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.751 local terms energy: -138.891709 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -31.470 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -513.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.807145 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.546 local terms energy: -144.879776 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -476.082462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555860 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -135.900 Base-Backbone interact. energy: -1.285 local terms energy: -139.520112 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -28.115 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -442.660334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.977031 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.190 local terms energy: -116.851148 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -21.396 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -415.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.972452 (E_RNA) where: Base-Base interactions energy: -295.730 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.535 local terms energy: -122.707824 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -574.873988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543332 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -166.319 Base-Backbone interact. energy: 1.069 local terms energy: -155.709914 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -36.878 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -560.561330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517654 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -164.369 Base-Backbone interact. energy: -1.115 local terms energy: -154.191735 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -43.801 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -543.220410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621373 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -171.245 Base-Backbone interact. energy: -2.311 local terms energy: -158.503950 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -38.896 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -540.667493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.069219 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -158.218 Base-Backbone interact. energy: 0.713 local terms energy: -153.628426 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -38.288 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -533.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289871 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -160.206 Base-Backbone interact. energy: -1.071 local terms energy: -141.323881 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -43.331 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -504.851363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887508 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -137.852 Base-Backbone interact. energy: -1.088 local terms energy: -147.439563 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -480.745730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941444 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.093 local terms energy: -147.844085 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -41.187 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -459.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078958 (E_RNA) where: Base-Base interactions energy: -327.597 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.362 local terms energy: -134.120323 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -33.641 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -430.111883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.111883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.725435 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -125.669 Base-Backbone interact. energy: 0.249 local terms energy: -133.287172 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 2.614 (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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -433.568705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.568705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.313913 (E_RNA) where: Base-Base interactions energy: -302.906 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.835 local terms energy: -131.572813 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -35.852 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: 356 Temperature: 0.900000 Total energy: -581.094914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719530 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -169.081 Base-Backbone interact. energy: -1.712 local terms energy: -163.878127 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.262 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -559.767609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316899 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -165.599 Base-Backbone interact. energy: -1.916 local terms energy: -168.508766 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -46.559 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -543.279008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447368 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.693 local terms energy: -166.670841 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -548.277199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717136 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -174.617 Base-Backbone interact. energy: -1.122 local terms energy: -155.901053 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.264 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -537.289224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853694 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -168.400 Base-Backbone interact. energy: -1.412 local terms energy: -155.384900 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -46.295 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -494.375428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.507611 (E_RNA) where: Base-Base interactions energy: -350.438 where: short stacking energy: -149.321 Base-Backbone interact. energy: -1.585 local terms energy: -144.485007 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -468.608479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.909025 (E_RNA) where: Base-Base interactions energy: -318.065 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.259 local terms energy: -155.102267 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -483.918561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896707 (E_RNA) where: Base-Base interactions energy: -338.540 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.445 local terms energy: -147.911294 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -431.091345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.091345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.585215 (E_RNA) where: Base-Base interactions energy: -307.950 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.305 local terms energy: -124.330319 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -25.766 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -455.496375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.481901 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -145.195 Base-Backbone interact. energy: 1.050 local terms energy: -134.197724 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -580.848413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491084 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -167.747 Base-Backbone interact. energy: 1.018 local terms energy: -162.067745 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -38.310 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -561.739165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.589733 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.773 local terms energy: -166.768618 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -46.733 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -551.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340999 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.572 local terms energy: -162.910369 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -38.098 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -552.953798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117218 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -165.093 Base-Backbone interact. energy: 0.479 local terms energy: -158.227352 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.104 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: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -534.413714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448879 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -168.609 Base-Backbone interact. energy: -1.941 local terms energy: -155.891653 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.266 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: 357 Temperature: 1.150000 Total energy: -519.608878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174309 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.201 local terms energy: -144.673026 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -34.286 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -477.930534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.930534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.741940 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -151.158 Base-Backbone interact. energy: -1.490 local terms energy: -136.394293 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -477.447262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687912 (E_RNA) where: Base-Base interactions energy: -335.663 where: short stacking energy: -140.981 Base-Backbone interact. energy: -1.561 local terms energy: -143.463899 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -434.570949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781936 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.654 local terms energy: -119.311911 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -26.396 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -469.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.088595 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -135.773 Base-Backbone interact. energy: -1.416 local terms energy: -133.634391 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -37.457 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -575.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226476 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -168.892 Base-Backbone interact. energy: -2.081 local terms energy: -158.926453 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.882 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -579.157438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797735 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -181.872 Base-Backbone interact. energy: -1.176 local terms energy: -171.346414 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -561.036494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847655 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -171.581 Base-Backbone interact. energy: -1.983 local terms energy: -154.303433 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -41.002 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -548.328334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525778 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -172.992 Base-Backbone interact. energy: -1.150 local terms energy: -164.476266 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.754 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -546.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416510 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -166.748 Base-Backbone interact. energy: -2.249 local terms energy: -160.431704 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.410 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -506.881632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285344 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.825 local terms energy: -153.221174 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -497.862924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.178540 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.400 local terms energy: -147.706209 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -37.458 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -490.134236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.419202 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -144.908 Base-Backbone interact. energy: -1.037 local terms energy: -135.443020 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -30.515 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -484.126815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.126815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634631 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -158.476 Base-Backbone interact. energy: 1.164 local terms energy: -144.743673 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -440.506979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.506979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.977267 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -129.463 Base-Backbone interact. energy: -1.858 local terms energy: -126.253530 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -26.472 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -583.492877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298054 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.627 local terms energy: -164.717310 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -39.977 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -547.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757463 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -156.369 Base-Backbone interact. energy: -2.452 local terms energy: -159.859040 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -555.734622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601505 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -169.318 Base-Backbone interact. energy: -1.658 local terms energy: -154.801121 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.983 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -543.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444051 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -167.577 Base-Backbone interact. energy: -1.683 local terms energy: -176.407172 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.417 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -528.508582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.905472 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -159.667 Base-Backbone interact. energy: 0.583 local terms energy: -155.114982 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -40.796 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -498.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137961 (E_RNA) where: Base-Base interactions energy: -356.234 where: short stacking energy: -142.690 Base-Backbone interact. energy: -1.395 local terms energy: -141.508777 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -30.908 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -476.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029011 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.262 local terms energy: -129.998276 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -37.064 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -479.749935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778996 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.974 local terms energy: -129.614728 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -457.051952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482076 (E_RNA) where: Base-Base interactions energy: -328.230 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.366 local terms energy: -130.886020 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.832 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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -435.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.964230 (E_RNA) where: Base-Base interactions energy: -296.293 where: short stacking energy: -125.119 Base-Backbone interact. energy: 0.782 local terms energy: -141.453210 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -32.600 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -561.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229928 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -165.514 Base-Backbone interact. energy: -1.309 local terms energy: -160.001658 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.333 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -574.207104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834752 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.648 local terms energy: -154.842365 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.195 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -548.937392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247319 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -164.246 Base-Backbone interact. energy: -4.157 local terms energy: -171.007794 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -46.413 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -542.975409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060850 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -168.236 Base-Backbone interact. energy: 1.641 local terms energy: -152.413242 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.723 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -519.859406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.859406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833220 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -155.471 Base-Backbone interact. energy: -2.168 local terms energy: -153.104073 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -41.605 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -513.519761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742308 (E_RNA) where: Base-Base interactions energy: -360.908 where: short stacking energy: -155.789 Base-Backbone interact. energy: -1.934 local terms energy: -151.900388 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -35.909 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -474.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737195 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -136.733 Base-Backbone interact. energy: -1.203 local terms energy: -139.321322 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.552 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -499.844869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.844869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412512 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.609 local terms energy: -135.486933 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -35.226 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -453.405078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.405078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376897 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -143.740 Base-Backbone interact. energy: -2.465 local terms energy: -136.337906 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.832 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -445.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.953429 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.439 local terms energy: -129.935956 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -27.242 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -558.766072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960882 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.044 local terms energy: -159.770070 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.177 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -575.764584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160093 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.724 local terms energy: -167.021538 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.145 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -556.855241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320609 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -162.703 Base-Backbone interact. energy: -1.419 local terms energy: -168.209738 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.268 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -535.653639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539756 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.431 local terms energy: -144.844053 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.886 (S_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: 361 Temperature: 1.100000 Total energy: -523.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095062 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.506 local terms energy: -149.216192 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.671 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -508.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432272 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.476 local terms energy: -145.232045 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -27.288 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -481.910139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.910139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478175 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.932 local terms energy: -148.816181 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.837 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -491.963719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247644 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -151.261 Base-Backbone interact. energy: 0.245 local terms energy: -145.016807 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -42.104 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -436.893868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.924125 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -120.584 Base-Backbone interact. energy: -1.175 local terms energy: -122.792259 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -25.859 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -438.112223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.112223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.142426 (E_RNA) where: Base-Base interactions energy: -319.595 where: short stacking energy: -123.246 Base-Backbone interact. energy: -1.423 local terms energy: -118.124869 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -25.202 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -566.329270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365806 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -166.610 Base-Backbone interact. energy: -3.141 local terms energy: -162.089767 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 2.037 (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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -562.387287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639255 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.397 local terms energy: -161.907401 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -40.285 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -556.252611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723559 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -163.226 Base-Backbone interact. energy: -1.270 local terms energy: -158.004547 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -36.833 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -521.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737552 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.999 local terms energy: -160.566979 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -42.586 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -529.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.205809 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -153.918 Base-Backbone interact. energy: -2.198 local terms energy: -152.318277 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -41.167 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -484.730726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.028813 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.102 local terms energy: -148.481781 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -481.756137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.756137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.318929 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.730 local terms energy: -135.516254 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -34.099 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -487.871422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965496 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -144.888 Base-Backbone interact. energy: -2.020 local terms energy: -135.400668 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -37.392 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -465.951571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.951571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.150896 (E_RNA) where: Base-Base interactions energy: -332.143 where: short stacking energy: -128.942 Base-Backbone interact. energy: -1.164 local terms energy: -133.843994 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -28.413 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -429.978996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.978996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.595419 (E_RNA) where: Base-Base interactions energy: -290.710 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.699 local terms energy: -142.185977 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -31.824 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -567.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107219 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -174.539 Base-Backbone interact. energy: -1.430 local terms energy: -163.177947 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.420 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -559.629474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185453 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -158.599 Base-Backbone interact. energy: -1.171 local terms energy: -150.343892 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.396 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -561.435554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333375 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.959 local terms energy: -168.229764 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -41.317 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -544.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331060 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.099 local terms energy: -165.629052 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -531.974868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.974868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942149 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.741 local terms energy: -155.344078 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -496.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963771 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -149.424 Base-Backbone interact. energy: 4.604 local terms energy: -142.377977 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -33.449 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -519.458678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313333 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.688 local terms energy: -149.401494 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -39.310 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -492.428439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357475 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.807 local terms energy: -141.167565 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -455.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.488491 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.808 local terms energy: -137.826887 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -30.736 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -422.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200602 (E_RNA) where: Base-Base interactions energy: -310.425 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.939 local terms energy: -116.837070 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 5.397 (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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -574.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081380 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.785 local terms energy: -161.933947 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -38.537 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -553.364947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982616 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.863 local terms energy: -167.028300 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -562.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148552 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -167.652 Base-Backbone interact. energy: -1.006 local terms energy: -147.004073 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 1.901 (S_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: 364 Temperature: 1.050000 Total energy: -550.203762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295303 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -172.746 Base-Backbone interact. energy: 1.232 local terms energy: -160.116311 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -526.008622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.593791 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.561 local terms energy: -155.613422 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -36.575 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -491.331666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.589225 (E_RNA) where: Base-Base interactions energy: -343.969 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.160 local terms energy: -148.460075 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -38.316 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -501.643014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.163116 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -154.886 Base-Backbone interact. energy: -1.446 local terms energy: -142.849885 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -40.687 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -454.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594491 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.649 local terms energy: -134.367307 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -33.946 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -451.856073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.856073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318697 (E_RNA) where: Base-Base interactions energy: -327.379 where: short stacking energy: -141.029 Base-Backbone interact. energy: -1.879 local terms energy: -125.060156 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.321 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -450.318613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.883835 (E_RNA) where: Base-Base interactions energy: -326.667 where: short stacking energy: -132.655 Base-Backbone interact. energy: -1.130 local terms energy: -123.086655 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -30.520 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -590.899672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.899672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552868 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.903 local terms energy: -173.987280 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -45.539 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -575.130010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478181 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -170.263 Base-Backbone interact. energy: -1.998 local terms energy: -161.461092 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.885 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -536.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790624 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -165.768 Base-Backbone interact. energy: -2.131 local terms energy: -141.083261 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -39.847 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -568.792362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963551 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.766 local terms energy: -173.821483 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -47.125 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -528.337438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565838 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -154.931 Base-Backbone interact. energy: -2.144 local terms energy: -150.931837 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -41.873 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -510.515559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.401819 (E_RNA) where: Base-Base interactions energy: -347.820 where: short stacking energy: -137.306 Base-Backbone interact. energy: -1.026 local terms energy: -162.555282 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -494.116814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124909 (E_RNA) where: Base-Base interactions energy: -342.349 where: short stacking energy: -149.561 Base-Backbone interact. energy: -1.466 local terms energy: -151.310533 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -37.957 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -459.136400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.372778 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.111 local terms energy: -138.393651 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.819 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -438.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423275 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.494 local terms energy: -135.419075 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -405.238714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.238714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.069126 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -112.039 Base-Backbone interact. energy: 0.271 local terms energy: -117.449573 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -20.687 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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -587.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718674 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -179.093 Base-Backbone interact. energy: -0.305 local terms energy: -154.695101 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.511 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -577.571450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366636 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -157.780 Base-Backbone interact. energy: -1.627 local terms energy: -155.455347 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.951 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -555.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430161 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -173.025 Base-Backbone interact. energy: -1.882 local terms energy: -165.181088 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.035 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -544.528156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148012 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -159.392 Base-Backbone interact. energy: 0.500 local terms energy: -160.464622 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -510.093692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239696 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.412 local terms energy: -151.879257 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -36.901 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -507.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247879 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.550 local terms energy: -147.014037 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 1.234 (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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -501.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539261 (E_RNA) where: Base-Base interactions energy: -349.011 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.380 local terms energy: -153.147491 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -41.873 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -476.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.204266 (E_RNA) where: Base-Base interactions energy: -350.282 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.419 local terms energy: -127.503098 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -36.111 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -454.409063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.409063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794220 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -140.005 Base-Backbone interact. energy: -1.337 local terms energy: -126.032947 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -428.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.579096 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -119.422 Base-Backbone interact. energy: -1.334 local terms energy: -120.087667 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -574.969931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706556 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -170.361 Base-Backbone interact. energy: -2.312 local terms energy: -161.693616 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -40.102 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -569.909263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426935 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -165.751 Base-Backbone interact. energy: -1.599 local terms energy: -176.484395 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.790 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -547.327566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219197 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -158.570 Base-Backbone interact. energy: -1.198 local terms energy: -154.232945 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -41.708 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -536.725505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014931 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.242 local terms energy: -159.025384 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -43.844 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -534.715529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748241 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -161.441 Base-Backbone interact. energy: -1.660 local terms energy: -154.466155 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.263 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -501.005935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022433 (E_RNA) where: Base-Base interactions energy: -362.365 where: short stacking energy: -149.655 Base-Backbone interact. energy: 1.474 local terms energy: -141.131832 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -38.598 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -496.886033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.886033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008503 (E_RNA) where: Base-Base interactions energy: -355.113 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.819 local terms energy: -142.075726 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -466.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347133 (E_RNA) where: Base-Base interactions energy: -336.488 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.585 local terms energy: -131.274380 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -20.806 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -427.420638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.420638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.724770 (E_RNA) where: Base-Base interactions energy: -308.368 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.161 local terms energy: -120.195496 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -439.500674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.500674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.105471 (E_RNA) where: Base-Base interactions energy: -332.814 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.422 local terms energy: -106.868583 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -25.137 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -577.303894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938963 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.727 local terms energy: -165.998415 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -38.284 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -564.397151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110439 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.601 local terms energy: -165.126665 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -40.332 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: 368 Temperature: 1.000000 Total energy: -531.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576425 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -153.572 Base-Backbone interact. energy: -1.682 local terms energy: -153.113862 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.768 (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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -536.918883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.977660 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -141.558 Base-Backbone interact. energy: -3.199 local terms energy: -153.490310 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -43.371 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -513.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740070 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.149 local terms energy: -156.914014 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -519.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.594755 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -155.206 Base-Backbone interact. energy: -1.248 local terms energy: -150.051611 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.381 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -465.344748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.471265 (E_RNA) where: Base-Base interactions energy: -332.832 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.349 local terms energy: -134.290093 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -33.712 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -479.736025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.736025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740526 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -140.664 Base-Backbone interact. energy: -1.800 local terms energy: -135.272312 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -35.332 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -431.409851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.724511 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -131.885 Base-Backbone interact. energy: 0.862 local terms energy: -122.821341 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -420.723758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.723758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.814563 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.280 local terms energy: -121.733452 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.412 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -573.666572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734642 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -166.621 Base-Backbone interact. energy: -1.124 local terms energy: -154.613871 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -562.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526219 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.571 local terms energy: -157.214428 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -40.105 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -539.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199632 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.891 local terms energy: -143.051359 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -37.496 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -544.493101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014254 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.262 local terms energy: -154.835880 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.521 (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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -532.093110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909982 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -157.789 Base-Backbone interact. energy: -2.960 local terms energy: -134.378585 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -40.859 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -498.455942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.940683 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.991 local terms energy: -139.387949 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.956 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -488.781706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.781706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633034 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.591 local terms energy: -125.255999 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -29.271 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -468.603088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.603088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.854958 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -133.738 Base-Backbone interact. energy: 0.888 local terms energy: -136.063920 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.512 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -461.788026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.788026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408051 (E_RNA) where: Base-Base interactions energy: -316.314 where: short stacking energy: -128.191 Base-Backbone interact. energy: 0.209 local terms energy: -147.302894 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -393.304276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.121751 (E_RNA) where: Base-Base interactions energy: -286.192 where: short stacking energy: -107.551 Base-Backbone interact. energy: 0.057 local terms energy: -110.986666 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -16.745 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -573.693440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670785 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.975 local terms energy: -165.202597 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.892406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346720 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.415 local terms energy: -167.162092 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -44.579 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -537.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660960 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -157.445 Base-Backbone interact. energy: -2.426 local terms energy: -171.916867 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -43.152 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -529.181490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363178 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.955 local terms energy: -154.324071 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -38.404 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -531.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302760 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.719 local terms energy: -160.156110 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.179 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -491.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106749 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -148.276 Base-Backbone interact. energy: -1.334 local terms energy: -138.322098 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -506.161463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.161463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767121 (E_RNA) where: Base-Base interactions energy: -354.424 where: short stacking energy: -148.249 Base-Backbone interact. energy: 3.735 local terms energy: -157.077985 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.137 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -475.255781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.255781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.250808 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.050 local terms energy: -142.088837 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.995 (S_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: 370 Temperature: 1.300000 Total energy: -426.736205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.754701 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -122.561 Base-Backbone interact. energy: 1.966 local terms energy: -123.180992 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -21.823 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -447.835030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.835030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349852 (E_RNA) where: Base-Base interactions energy: -308.727 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.361 local terms energy: -141.261482 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 2.515 (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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -580.975532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371691 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.512 local terms energy: -163.989437 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.856 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -552.915039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004218 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.670 local terms energy: -168.421867 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.842 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -534.066467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.438467 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -151.857 Base-Backbone interact. energy: -1.374 local terms energy: -159.949236 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.158 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -552.002520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568901 (E_RNA) where: Base-Base interactions energy: -389.038 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.581 local terms energy: -163.949554 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -41.533 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -508.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487381 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.457 local terms energy: -141.364208 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.786 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -515.387940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.252903 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.046 local terms energy: -151.702537 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -36.763 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -469.639890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.769439 (E_RNA) where: Base-Base interactions energy: -342.022 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.890 local terms energy: -128.857593 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.553 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -441.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.405993 (E_RNA) where: Base-Base interactions energy: -314.069 where: short stacking energy: -134.450 Base-Backbone interact. energy: -2.214 local terms energy: -127.123083 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -429.914823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.914823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.977898 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -119.828 Base-Backbone interact. energy: -1.218 local terms energy: -127.825788 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -24.674 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -456.735761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.735761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.956608 (E_RNA) where: Base-Base interactions energy: -338.035 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.830 local terms energy: -119.091671 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 1.221 (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: 372 Temperature: 0.900000 Total energy: -573.272732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127638 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -165.923 Base-Backbone interact. energy: -1.170 local terms energy: -157.250215 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.855 (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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -555.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757553 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.360 local terms energy: -162.588802 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -552.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782709 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -180.061 Base-Backbone interact. energy: -0.055 local terms energy: -176.769462 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -45.597 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: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -515.713662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.664358 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -155.912 Base-Backbone interact. energy: -1.218 local terms energy: -137.971922 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. 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: -532.711721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518282 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -152.517 Base-Backbone interact. energy: -1.037 local terms energy: -152.641561 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -36.316 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -509.272359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.272359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.964214 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -148.888 Base-Backbone interact. energy: -2.175 local terms energy: -159.249072 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -37.773 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -493.224197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118306 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -134.766 Base-Backbone interact. energy: -1.094 local terms energy: -145.296142 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -33.286 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -467.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447457 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -137.834 Base-Backbone interact. energy: 0.853 local terms energy: -136.712812 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -28.753 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -463.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168064 (E_RNA) where: Base-Base interactions energy: -319.611 where: short stacking energy: -127.855 Base-Backbone interact. energy: 0.213 local terms energy: -144.769776 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -418.136164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.136164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.686086 (E_RNA) where: Base-Base interactions energy: -302.296 where: short stacking energy: -115.741 Base-Backbone interact. energy: -1.101 local terms energy: -115.289101 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -22.230 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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -577.365969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926374 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -158.195 Base-Backbone interact. energy: -1.977 local terms energy: -160.299112 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.284 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -541.334672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.334672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378107 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.367 local terms energy: -151.264972 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -34.119 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: 373 Temperature: 1.000000 Total energy: -545.274646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496230 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.754 local terms energy: -159.287086 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -40.536 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -519.340232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675411 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.655 local terms energy: -144.712741 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -523.383305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939448 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -156.650 Base-Backbone interact. energy: -1.121 local terms energy: -144.823172 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -33.277 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -492.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994797 (E_RNA) where: Base-Base interactions energy: -349.289 where: short stacking energy: -148.221 Base-Backbone interact. energy: -2.397 local terms energy: -142.308091 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -39.044 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -514.421879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811877 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.365 local terms energy: -137.776092 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.569 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -452.513203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149587 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.145 local terms energy: -135.431034 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -26.407 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -430.007514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717330 (E_RNA) where: Base-Base interactions energy: -301.861 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.996 local terms energy: -128.859438 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -30.718 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -422.458678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.458678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.919035 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -131.503 Base-Backbone interact. energy: -1.519 local terms energy: -123.116317 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.167 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -589.478805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560289 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.717 local terms energy: -166.715133 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -40.253 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -561.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172090 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.047 local terms energy: -169.215731 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.644 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -554.505381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331567 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -167.805 Base-Backbone interact. energy: -1.231 local terms energy: -155.897723 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.826 (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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -529.123501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039062 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -164.085 Base-Backbone interact. energy: -2.127 local terms energy: -134.189334 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -529.888346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.888346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.067648 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.146 local terms energy: -144.037466 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 1.179 (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: 374 Temperature: 1.150000 Total energy: -501.490504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848295 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -141.929 Base-Backbone interact. energy: -1.300 local terms energy: -154.984204 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -41.489 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -502.860311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155435 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -153.761 Base-Backbone interact. energy: 0.156 local terms energy: -142.940812 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -32.002 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -496.327952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.327952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.421635 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.526 local terms energy: -134.451317 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -450.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247532 (E_RNA) where: Base-Base interactions energy: -319.924 where: short stacking energy: -137.126 Base-Backbone interact. energy: -1.706 local terms energy: -130.616976 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -23.879 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -418.302819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268048 (E_RNA) where: Base-Base interactions energy: -304.426 where: short stacking energy: -121.586 Base-Backbone interact. energy: 0.226 local terms energy: -118.068039 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -584.739331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711988 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.473 local terms energy: -159.558207 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.219 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -573.664753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530297 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.224 local terms energy: -178.019523 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -44.853 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -562.129606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499259 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.211 local terms energy: -163.023461 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -545.055458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129676 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -171.390 Base-Backbone interact. energy: -1.077 local terms energy: -159.981806 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -42.051 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -518.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574816 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -142.509 Base-Backbone interact. energy: -1.402 local terms energy: -151.795423 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -513.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723813 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.577 local terms energy: -150.736305 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.813 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -492.317503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.317503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741055 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -140.846 Base-Backbone interact. energy: 0.018 local terms energy: -137.146977 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -38.647 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -472.448367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.530093 (E_RNA) where: Base-Base interactions energy: -327.852 where: short stacking energy: -133.673 Base-Backbone interact. energy: -1.155 local terms energy: -144.522697 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -475.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483183 (E_RNA) where: Base-Base interactions energy: -328.850 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.067 local terms energy: -147.566889 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -41.284 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -427.745001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.745001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.353305 (E_RNA) where: Base-Base interactions energy: -319.586 where: short stacking energy: -123.442 Base-Backbone interact. energy: 2.249 local terms energy: -113.016145 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -27.577 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -566.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635984 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -176.914 Base-Backbone interact. energy: -1.187 local terms energy: -156.724599 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -47.819 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: 376 Temperature: 0.950000 Total energy: -576.226984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690234 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -175.342 Base-Backbone interact. energy: -1.331 local terms energy: -158.970177 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.050 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -557.568108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072968 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.460 local terms energy: -164.817617 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -34.940 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -535.456633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893736 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.523 local terms energy: -154.813326 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -44.404 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -535.531113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497748 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -159.549 Base-Backbone interact. energy: -1.246 local terms energy: -150.054780 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -536.514030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.108813 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.323 local terms energy: -145.288897 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -488.452855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.452855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756249 (E_RNA) where: Base-Base interactions energy: -351.895 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.746 local terms energy: -138.115902 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -33.088 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -480.226944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.116073 (E_RNA) where: Base-Base interactions energy: -339.208 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.374 local terms energy: -142.533549 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -27.698 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -455.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146684 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -132.938 Base-Backbone interact. energy: -1.153 local terms energy: -122.803954 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -404.225956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.225956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.878726 (E_RNA) where: Base-Base interactions energy: -295.349 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.641 local terms energy: -115.888291 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 7.653 (S_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: 377 Temperature: 0.900000 Total energy: -568.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726678 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.628 local terms energy: -174.161201 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -562.843421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504419 (E_RNA) where: Base-Base interactions energy: -404.728 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.075 local terms energy: -159.701185 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -38.977 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -565.004833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799794 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -174.777 Base-Backbone interact. energy: -1.184 local terms energy: -156.259659 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -40.359 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: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -544.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087699 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.860 local terms energy: -170.289944 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.342 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -532.429986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705745 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.298 local terms energy: -149.621815 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -42.609 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -507.176276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471398 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.486 local terms energy: -147.399428 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -43.485 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -496.673691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.673691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734829 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.344 local terms energy: -143.619113 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -469.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.878668 (E_RNA) where: Base-Base interactions energy: -331.855 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.973 local terms energy: -140.050315 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -41.135 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -461.532201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.580407 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -136.969 Base-Backbone interact. energy: -1.323 local terms energy: -133.911522 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -33.935 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -460.724208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.723099 (E_RNA) where: Base-Base interactions energy: -323.117 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.630 local terms energy: -138.975440 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -32.463 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -562.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193786 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.861 local terms energy: -167.434794 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -43.247 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: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -551.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646826 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -165.528 Base-Backbone interact. energy: -1.949 local terms energy: -159.601186 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -559.649764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424571 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -154.726 Base-Backbone interact. energy: -1.488 local terms energy: -168.046257 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.198 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -557.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080908 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -165.698 Base-Backbone interact. energy: -1.603 local terms energy: -152.256939 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -520.078623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781488 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -161.547 Base-Backbone interact. energy: 0.327 local terms energy: -158.531024 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -506.039727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708136 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.352 local terms energy: -150.107283 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -41.897 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -485.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891809 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -146.121 Base-Backbone interact. energy: -1.905 local terms energy: -131.454670 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -488.459470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573864 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.181 local terms energy: -139.262181 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -477.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733463 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -146.774 Base-Backbone interact. energy: -2.749 local terms energy: -143.748988 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.766 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -431.115488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.115488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.762142 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -129.055 Base-Backbone interact. energy: -1.287 local terms energy: -123.609177 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -29.818 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -568.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532853 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -163.195 Base-Backbone interact. energy: -2.049 local terms energy: -170.706820 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -39.338 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -558.826498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.720676 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -166.683 Base-Backbone interact. energy: -1.796 local terms energy: -173.768918 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.537 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -544.531391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897856 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -166.105 Base-Backbone interact. energy: 0.666 local terms energy: -146.816573 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -556.021878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.021878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043271 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -168.246 Base-Backbone interact. energy: -3.387 local terms energy: -164.878004 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 1.021 (S_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: 379 Temperature: 1.100000 Total energy: -536.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.582249 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -165.010 Base-Backbone interact. energy: -1.392 local terms energy: -159.602683 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -513.094189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294372 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.595 local terms energy: -150.202355 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.503 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -504.699755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.699755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.682304 (E_RNA) where: Base-Base interactions energy: -346.094 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.409 local terms energy: -160.179738 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -45.571 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -478.867259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.630330 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.240 local terms energy: -122.763469 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -443.896350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.896350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405447 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -122.245 Base-Backbone interact. energy: 0.055 local terms energy: -131.438228 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -421.772367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.772367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.085883 (E_RNA) where: Base-Base interactions energy: -305.256 where: short stacking energy: -126.985 Base-Backbone interact. energy: 0.866 local terms energy: -119.695224 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -582.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347264 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -177.690 Base-Backbone interact. energy: -1.553 local terms energy: -175.116075 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -43.766 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -571.852839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507546 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.919 local terms energy: -167.544556 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -46.611 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -547.508403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387071 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.436 local terms energy: -158.652566 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -545.724126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670014 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -170.970 Base-Backbone interact. energy: -1.123 local terms energy: -165.848884 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -45.182 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -528.237876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.237876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.899251 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -167.464 Base-Backbone interact. energy: -1.676 local terms energy: -138.375961 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -45.260 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -505.222526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653380 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.821 local terms energy: -136.992955 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -31.784 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -477.814490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.814490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387993 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.244 local terms energy: -143.205044 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -42.076 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -490.534908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.534908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843895 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -147.736 Base-Backbone interact. energy: -1.501 local terms energy: -138.001890 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 2.309 (S_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: 380 Temperature: 1.300000 Total energy: -436.420801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.420801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.261286 (E_RNA) where: Base-Base interactions energy: -326.542 where: short stacking energy: -122.964 Base-Backbone interact. energy: -1.020 local terms energy: -109.699260 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -27.229 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: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -390.465432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.465432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.242923 (E_RNA) where: Base-Base interactions energy: -277.698 where: short stacking energy: -114.159 Base-Backbone interact. energy: -1.821 local terms energy: -111.723351 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -575.554834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647883 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.344 local terms energy: -177.983368 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -43.521 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -568.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312894 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -173.836 Base-Backbone interact. energy: -1.210 local terms energy: -164.685786 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.820 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: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -537.052878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.052878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218176 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -152.463 Base-Backbone interact. energy: -1.557 local terms energy: -159.434755 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -39.076 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -539.468547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805053 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -159.940 Base-Backbone interact. energy: -1.543 local terms energy: -151.405042 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -45.022 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -531.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415113 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -161.275 Base-Backbone interact. energy: 0.261 local terms energy: -142.146259 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -41.395 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -500.301873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.301873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.906858 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -151.207 Base-Backbone interact. energy: 0.250 local terms energy: -136.848186 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -35.769 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -491.960502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.656094 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.690 local terms energy: -130.941793 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -30.361 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -483.131856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637510 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.442 local terms energy: -126.618474 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -32.590 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -447.845726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.017149 (E_RNA) where: Base-Base interactions energy: -323.371 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.578 local terms energy: -125.068432 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -404.241635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.241635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.771825 (E_RNA) where: Base-Base interactions energy: -287.184 where: short stacking energy: -123.200 Base-Backbone interact. energy: -2.382 local terms energy: -119.205611 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -572.993802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508492 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -184.451 Base-Backbone interact. energy: -0.526 local terms energy: -164.281172 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.731 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -554.783525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165529 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.270 local terms energy: -170.330247 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -42.961 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -554.458296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676070 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.107 local terms energy: -163.953604 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.390 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -532.606554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008931 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.547 local terms energy: -153.165065 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -34.981 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -517.669914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.543910 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.556 local terms energy: -149.946966 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -34.629 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -499.071569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546237 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.825 local terms energy: -141.490233 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -33.130 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -496.385826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395711 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -140.761 Base-Backbone interact. energy: -1.384 local terms energy: -143.730477 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -40.188 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -495.372350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.372350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308910 (E_RNA) where: Base-Base interactions energy: -352.181 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.721 local terms energy: -144.407201 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.264 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -450.452113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.452113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893893 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -126.512 Base-Backbone interact. energy: -1.001 local terms energy: -121.698703 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 1.442 (S_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: 382 Temperature: 1.350000 Total energy: -420.337134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.337134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.569719 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -112.910 Base-Backbone interact. energy: -1.038 local terms energy: -106.259506 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -577.344621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960563 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.660 local terms energy: -169.737856 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -45.294 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -556.542204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.805357 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -162.397 Base-Backbone interact. energy: 0.528 local terms energy: -165.421167 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -42.041 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -548.061287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871285 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.406 local terms energy: -169.488155 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -40.083 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -537.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961996 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.489 local terms energy: -155.063617 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -38.220 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -516.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485505 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -150.027 Base-Backbone interact. energy: 3.558 local terms energy: -138.004771 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.312 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -490.439230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.439230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434633 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.481 local terms energy: -140.373320 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.995 (S_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: 383 Temperature: 1.200000 Total energy: -476.238147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762819 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.390 local terms energy: -142.521363 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.321 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -458.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.395006 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -130.431 Base-Backbone interact. energy: 0.544 local terms energy: -141.514594 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -29.497 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -479.418757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397503 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.473 local terms energy: -131.909428 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -427.894444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.894444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276815 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.125 local terms energy: -126.220496 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -575.501135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139763 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.443 local terms energy: -167.029810 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 1.639 (S_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: 384 Temperature: 0.950000 Total energy: -558.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530878 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -173.397 Base-Backbone interact. energy: -1.293 local terms energy: -157.830823 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.579 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -540.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503459 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.588 local terms energy: -154.490219 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.968 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -527.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.767169 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -156.573 Base-Backbone interact. energy: 1.294 local terms energy: -154.789063 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.907 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -515.951472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.290641 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.332 local terms energy: -155.851536 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.204 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -493.463660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.463660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552794 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.955 local terms energy: -147.107460 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -33.120 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -484.744963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181722 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -143.213 Base-Backbone interact. energy: 0.490 local terms energy: -154.183567 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.832 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -475.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947631 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.718 local terms energy: -137.732634 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -37.134 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -466.120216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.493347 (E_RNA) where: Base-Base interactions energy: -341.275 where: short stacking energy: -137.607 Base-Backbone interact. energy: -1.028 local terms energy: -127.189756 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -478.950372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783271 (E_RNA) where: Base-Base interactions energy: -344.166 where: short stacking energy: -136.828 Base-Backbone interact. energy: 0.291 local terms energy: -136.907607 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -30.968 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -582.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860755 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.234 local terms energy: -183.790438 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.997 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -546.151220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126103 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.781 local terms energy: -150.844533 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.118 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -545.773186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305857 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.430 local terms energy: -160.302937 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.622 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -540.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502027 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.114 local terms energy: -166.778923 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 2.654 (S_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: 385 Temperature: 1.100000 Total energy: -516.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026642 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -159.229 Base-Backbone interact. energy: -1.348 local terms energy: -139.006501 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -39.468 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -491.852455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.852455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578354 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.752 local terms energy: -135.756988 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -29.449 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -489.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280361 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -141.821 Base-Backbone interact. energy: -2.422 local terms energy: -146.445657 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.591 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -492.256872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.256872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945859 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.601 local terms energy: -136.601848 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -35.945 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -467.524546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.750896 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.403 local terms energy: -136.347757 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -416.520387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.520387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511956 (E_RNA) where: Base-Base interactions energy: -309.116 where: short stacking energy: -117.078 Base-Backbone interact. energy: 0.338 local terms energy: -108.734312 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -23.556 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -561.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061627 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.922 local terms energy: -154.577791 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -46.047 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -573.167353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173492 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -175.342 Base-Backbone interact. energy: 0.274 local terms energy: -169.556519 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -46.288 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -546.514711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782687 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -163.109 Base-Backbone interact. energy: -2.293 local terms energy: -162.529038 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.424 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -532.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637536 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.853 local terms energy: -148.475597 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -40.919 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -519.842653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693484 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -159.297 Base-Backbone interact. energy: -1.423 local terms energy: -141.091887 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -38.742 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -506.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.574339 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.965 local terms energy: -153.927533 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.235 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -499.385912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.385912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087591 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -137.062 Base-Backbone interact. energy: 3.035 local terms energy: -151.853054 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -481.287292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.287292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041012 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.905 local terms energy: -127.900264 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -39.183 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -404.839253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.839253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.329864 (E_RNA) where: Base-Base interactions energy: -294.957 where: short stacking energy: -127.341 Base-Backbone interact. energy: 3.318 local terms energy: -118.691150 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 5.491 (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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -433.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.148761 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -124.837 Base-Backbone interact. energy: -1.627 local terms energy: -124.962614 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.902 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -572.621661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197383 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.546 local terms energy: -172.158119 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.905 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -578.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204800 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -175.447 Base-Backbone interact. energy: -1.902 local terms energy: -171.871485 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -551.140994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044509 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -167.715 Base-Backbone interact. energy: -1.526 local terms energy: -162.687904 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -41.691 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -531.741664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.741664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976866 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.628 local terms energy: -156.251872 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -38.821 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -522.340099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169618 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -151.887 Base-Backbone interact. energy: -1.221 local terms energy: -153.056190 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -36.705 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -518.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.425922 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -159.506 Base-Backbone interact. energy: -1.423 local terms energy: -137.926028 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.617 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -485.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921094 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -135.733 Base-Backbone interact. energy: -1.109 local terms energy: -143.315366 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -466.262915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.262915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929575 (E_RNA) where: Base-Base interactions energy: -330.246 where: short stacking energy: -136.894 Base-Backbone interact. energy: 3.640 local terms energy: -142.323452 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 2.667 (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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -401.719950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.719950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.564828 (E_RNA) where: Base-Base interactions energy: -281.891 where: short stacking energy: -127.849 Base-Backbone interact. energy: -2.226 local terms energy: -119.447279 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -26.760 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -407.515889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.515889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.826272 (E_RNA) where: Base-Base interactions energy: -280.896 where: short stacking energy: -111.710 Base-Backbone interact. energy: 5.147 local terms energy: -133.077424 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -573.217872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267697 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -176.809 Base-Backbone interact. energy: -1.327 local terms energy: -174.832711 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -48.760 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: 388 Temperature: 0.950000 Total energy: -550.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614920 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.494 local terms energy: -162.672699 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.171 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -543.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469055 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.954 local terms energy: -150.154474 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.078 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -521.663914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063496 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.684 local terms energy: -150.958782 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.400 (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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -524.912341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.585497 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.364 local terms energy: -136.176867 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -39.290 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -522.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365872 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.396 local terms energy: -142.467521 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -37.183 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: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -491.539431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.479571 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.430 local terms energy: -133.540236 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.940 (S_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: 388 Temperature: 1.250000 Total energy: -474.040992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772179 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -140.626 Base-Backbone interact. energy: 0.320 local terms energy: -143.288812 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -432.432436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.432436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.897362 (E_RNA) where: Base-Base interactions energy: -300.691 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.980 local terms energy: -134.226489 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -31.362 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -421.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.516897 (E_RNA) where: Base-Base interactions energy: -299.222 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.747 local terms energy: -123.548295 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -566.878211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031557 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.347 local terms energy: -167.393069 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -46.437 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -563.210129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935368 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -163.885 Base-Backbone interact. energy: -1.130 local terms energy: -171.894913 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -45.502 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -533.611838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.569248 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -151.933 Base-Backbone interact. energy: -1.304 local terms energy: -152.618189 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -39.703 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -519.533092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628849 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.141 local terms energy: -144.827001 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -527.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354064 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.439 local terms energy: -157.622607 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -43.111 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -510.318354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028090 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.383 local terms energy: -152.163757 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.026 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.899604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331867 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.867 local terms energy: -145.433639 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -31.107 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -455.734580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085373 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -131.388 Base-Backbone interact. energy: 1.194 local terms energy: -150.748625 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -419.173744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.173744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.898198 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -118.149 Base-Backbone interact. energy: -1.487 local terms energy: -127.556048 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. 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: -412.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.097929 (E_RNA) where: Base-Base interactions energy: -297.551 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.105 local terms energy: -119.441520 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 4.215 (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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -579.261002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444121 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.336 local terms energy: -166.070774 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -556.413453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052700 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -160.545 Base-Backbone interact. energy: -1.235 local terms energy: -165.577531 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.639 (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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -549.869492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052882 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -161.519 Base-Backbone interact. energy: -2.442 local terms energy: -162.659077 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.713 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -535.927847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985707 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.492 local terms energy: -158.111947 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.614 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -522.619503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.999403 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.218 local terms energy: -154.488130 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -512.481587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111571 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.185 local terms energy: -142.537798 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.737 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -474.801847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.801847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256667 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -150.866 Base-Backbone interact. energy: -2.203 local terms energy: -130.897938 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -39.982 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -465.330090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581241 (E_RNA) where: Base-Base interactions energy: -330.953 where: short stacking energy: -140.943 Base-Backbone interact. energy: -1.255 local terms energy: -135.373157 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -34.424 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -417.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.532041 (E_RNA) where: Base-Base interactions energy: -305.401 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.748 local terms energy: -112.382975 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -426.836763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.836763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.583952 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -130.795 Base-Backbone interact. energy: -1.533 local terms energy: -105.249298 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 1.747 (S_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: 391 Temperature: 0.900000 Total energy: -579.050159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809259 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -157.693 Base-Backbone interact. energy: -2.150 local terms energy: -180.024751 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -45.568 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -558.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955661 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -164.090 Base-Backbone interact. energy: -1.396 local terms energy: -156.777214 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -39.306 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -535.687421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504533 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -155.467 Base-Backbone interact. energy: -2.176 local terms energy: -152.108647 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.817 (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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -536.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302128 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.729 local terms energy: -147.104286 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.404 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -533.411307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103510 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.936 local terms energy: -149.852148 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -41.684 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -498.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.226041 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.148 local terms energy: -138.405072 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -484.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.882725 (E_RNA) where: Base-Base interactions energy: -340.400 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.946 local terms energy: -144.536444 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -40.058 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -463.214119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979514 (E_RNA) where: Base-Base interactions energy: -330.394 where: short stacking energy: -136.245 Base-Backbone interact. energy: -1.490 local terms energy: -133.095997 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -32.124 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -480.988023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.653110 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -148.546 Base-Backbone interact. energy: -1.271 local terms energy: -131.040434 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -39.536 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -438.010195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.239827 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.510 local terms energy: -122.490914 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -572.610270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.465495 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -175.712 Base-Backbone interact. energy: -1.839 local terms energy: -158.506456 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.855 (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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -550.682694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269466 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.630 local terms energy: -163.327518 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.306 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -544.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668088 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.644 local terms energy: -154.816691 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.549 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -537.532281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.532281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577724 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -159.537 Base-Backbone interact. energy: -1.246 local terms energy: -163.467030 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -40.237 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -542.522449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621916 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -154.657 Base-Backbone interact. energy: -2.116 local terms energy: -169.337956 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -41.838 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -489.994404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947929 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -156.319 Base-Backbone interact. energy: 1.395 local terms energy: -139.327774 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.857 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -494.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.391724 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.546 local terms energy: -145.420804 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -33.277 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -441.395515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.395515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967562 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -135.053 Base-Backbone interact. energy: -1.242 local terms energy: -138.467220 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -29.828 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -470.508826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.194564 (E_RNA) where: Base-Base interactions energy: -327.089 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.404 local terms energy: -145.701544 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -38.909 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -468.735217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.735217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882012 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.242 local terms energy: -111.645450 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -27.173 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -569.087850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636502 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -172.358 Base-Backbone interact. energy: -1.883 local terms energy: -156.029854 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -39.092 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -560.971244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453844 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.685 local terms energy: -166.767242 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -39.025 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -537.757195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708685 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.595 local terms energy: -154.424036 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.793 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -538.090564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.292570 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.455 local terms energy: -153.078252 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -40.084 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -552.797067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501859 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.110 local terms energy: -158.890772 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -42.318 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -507.894429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369977 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -145.976 Base-Backbone interact. energy: -1.823 local terms energy: -146.028007 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.971051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.310690 (E_RNA) where: Base-Base interactions energy: -359.914 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.312 local terms energy: -144.084459 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -36.916 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -458.942572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.942572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.164977 (E_RNA) where: Base-Base interactions energy: -334.090 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.717 local terms energy: -125.358025 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -29.648 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -458.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.410077 (E_RNA) where: Base-Base interactions energy: -322.031 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.067 local terms energy: -138.312824 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.757 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: 393 Temperature: 1.350000 Total energy: -426.157314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.913252 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -138.673 Base-Backbone interact. energy: -1.320 local terms energy: -115.981066 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -31.055 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -568.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710340 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -170.000 Base-Backbone interact. energy: -1.091 local terms energy: -171.439747 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -45.608 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -570.844300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675066 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.633 local terms energy: -161.292857 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -39.019 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -546.585704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.745852 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -157.633 Base-Backbone interact. energy: -1.522 local terms energy: -157.394509 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.865 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -524.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125221 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -159.463 Base-Backbone interact. energy: 0.352 local terms energy: -146.571100 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.324 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -530.637858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.058345 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -152.325 Base-Backbone interact. energy: -1.277 local terms energy: -160.039327 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.028 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -510.511446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001727 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -153.369 Base-Backbone interact. energy: -1.437 local terms energy: -145.385376 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -34.062 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -448.816698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.816698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.967579 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.964 local terms energy: -127.248889 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -489.908037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.905482 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.611 local terms energy: -124.806079 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -23.172 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -439.452969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.452969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.946805 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.291 local terms energy: -130.020614 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -33.377 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -431.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.794850 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -121.839 Base-Backbone interact. energy: -2.181 local terms energy: -135.806302 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -568.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144580 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.039 local terms energy: -167.391701 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -561.938154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863518 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -162.851 Base-Backbone interact. energy: -1.837 local terms energy: -164.712065 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.925 (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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -531.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.366431 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.596 local terms energy: -150.262133 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -33.499 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -525.173612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643952 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.458 local terms energy: -157.443051 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.335 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -525.848092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.848092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612778 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.492 local terms energy: -149.688492 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.393 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -514.045323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677233 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.542 local terms energy: -151.094146 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -485.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120382 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.202 local terms energy: -120.424257 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.492 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -493.248349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510791 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.068 local terms energy: -145.946592 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 1.262 (S_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: 395 Temperature: 1.300000 Total energy: -450.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.449519 (E_RNA) where: Base-Base interactions energy: -316.749 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.893 local terms energy: -135.807594 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -35.561 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -442.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.297100 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.545 local terms energy: -129.334639 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -35.349 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -570.920201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914668 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -177.856 Base-Backbone interact. energy: -1.148 local terms energy: -171.733553 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.534 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -566.031521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661887 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -156.521 Base-Backbone interact. energy: -2.774 local terms energy: -162.862037 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -41.303 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -552.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873134 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.201 local terms energy: -152.594430 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -40.905 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -539.419922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.419922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789458 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.657 local terms energy: -159.379785 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 1.370 (S_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: 396 Temperature: 1.100000 Total energy: -524.209529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012109 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.168 local terms energy: -157.421683 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.269 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -509.108817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870812 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.480 local terms energy: -143.827078 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.202 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -498.575243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.575243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.687211 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.581 local terms energy: -146.510675 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -476.854513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799356 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -142.423 Base-Backbone interact. energy: -1.356 local terms energy: -127.210813 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -448.623233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.623233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057645 (E_RNA) where: Base-Base interactions energy: -321.322 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.131 local terms energy: -127.604937 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -31.837 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -418.449931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.449931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.117858 (E_RNA) where: Base-Base interactions energy: -307.408 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.932 local terms energy: -110.777696 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -569.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773000 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -167.973 Base-Backbone interact. energy: -1.577 local terms energy: -163.294560 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.274 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.583199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773398 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -174.158 Base-Backbone interact. energy: -1.711 local terms energy: -163.200082 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -558.236806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512432 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -157.456 Base-Backbone interact. energy: -1.618 local terms energy: -157.553012 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -36.887 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -534.893293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166780 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.082 local terms energy: -164.034756 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -43.945 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -535.735471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709109 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.138 local terms energy: -158.872013 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -44.353 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -510.392011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679652 (E_RNA) where: Base-Base interactions energy: -368.394 where: short stacking energy: -147.638 Base-Backbone interact. energy: 1.132 local terms energy: -144.418093 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -30.346 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -506.009325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.469446 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.678 local terms energy: -137.239442 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.217 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -450.370614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659297 (E_RNA) where: Base-Base interactions energy: -330.411 where: short stacking energy: -125.041 Base-Backbone interact. energy: 1.163 local terms energy: -121.411030 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -444.938029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.938029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.272150 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.140 local terms energy: -128.095242 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 1.334 (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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -435.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760086 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -124.288 Base-Backbone interact. energy: -0.463 local terms energy: -127.989762 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -25.497 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -577.206540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008678 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.390 local terms energy: -173.122612 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -43.965 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -556.597641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.597641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645894 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.406 local terms energy: -165.613296 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -42.912 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -543.163207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107125 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -162.010 Base-Backbone interact. energy: -2.321 local terms energy: -161.402197 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 1.944 (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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -548.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266661 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.546 local terms energy: -150.172101 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -39.179 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -533.887818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621833 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.335 local terms energy: -159.493645 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.764 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -500.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726747 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -144.976 Base-Backbone interact. energy: -1.424 local terms energy: -141.584387 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -37.538 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -495.564898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495597 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.561 local terms energy: -147.449155 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -454.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541334 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -130.533 Base-Backbone interact. energy: -2.148 local terms energy: -127.264107 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -29.733 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -474.649057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334472 (E_RNA) where: Base-Base interactions energy: -345.610 where: short stacking energy: -136.455 Base-Backbone interact. energy: -1.264 local terms energy: -128.460723 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.702 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -430.174425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.174425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.440746 (E_RNA) where: Base-Base interactions energy: -300.468 where: short stacking energy: -129.295 Base-Backbone interact. energy: -1.063 local terms energy: -131.909787 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -33.864 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -577.257362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208279 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.782 local terms energy: -168.272181 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -46.112 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -555.242766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.947009 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -171.635 Base-Backbone interact. energy: -1.499 local terms energy: -168.874221 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -40.434 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -549.443307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502519 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -169.258 Base-Backbone interact. energy: -1.085 local terms energy: -166.391544 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.408 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -557.252757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392056 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -166.830 Base-Backbone interact. energy: -1.547 local terms energy: -161.551503 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -43.032 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -540.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.616956 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.095 local terms energy: -174.296646 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -45.109 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -524.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799968 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -151.655 Base-Backbone interact. energy: -1.001 local terms energy: -156.188632 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -38.059 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -501.752083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158999 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.362 local terms energy: -127.212993 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -32.858 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -495.525255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.525255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.265720 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -136.840 Base-Backbone interact. energy: -2.389 local terms energy: -158.498601 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -449.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.488715 (E_RNA) where: Base-Base interactions energy: -315.775 where: short stacking energy: -122.017 Base-Backbone interact. energy: -2.769 local terms energy: -131.944077 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -34.144 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -448.285582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.285582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766354 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -129.337 Base-Backbone interact. energy: -2.056 local terms energy: -115.988137 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -35.027 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -579.640090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218473 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -181.876 Base-Backbone interact. energy: -0.853 local terms energy: -175.230733 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.787 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -554.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519844 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -173.148 Base-Backbone interact. energy: -1.382 local terms energy: -156.602254 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -44.809 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -557.416232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696970 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.570 local terms energy: -160.498723 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -41.335 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: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -537.979144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335307 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -163.483 Base-Backbone interact. energy: -1.444 local terms energy: -149.851905 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -40.495 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -534.970134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257520 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -156.005 Base-Backbone interact. energy: 1.129 local terms energy: -168.393345 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -511.508420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135756 (E_RNA) where: Base-Base interactions energy: -361.195 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.841 local terms energy: -151.100083 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -507.065239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.065239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.805687 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.962 local terms energy: -146.235158 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.740 (S_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: 400 Temperature: 1.250000 Total energy: -488.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341756 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -130.461 Base-Backbone interact. energy: -1.234 local terms energy: -130.426616 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -29.215 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -459.831998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.831998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677260 (E_RNA) where: Base-Base interactions energy: -327.047 where: short stacking energy: -133.430 Base-Backbone interact. energy: -1.149 local terms energy: -133.481174 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -30.609 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: 400 Temperature: 1.350000 Total energy: -429.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791747 (E_RNA) where: Base-Base interactions energy: -307.017 where: short stacking energy: -114.730 Base-Backbone interact. energy: -3.974 local terms energy: -120.801199 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -569.525482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568117 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -176.598 Base-Backbone interact. energy: -1.562 local terms energy: -171.714711 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -40.689 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -567.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941006 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.578 local terms energy: -157.754549 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -541.366525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686213 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -165.864 Base-Backbone interact. energy: -1.843 local terms energy: -171.066636 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -533.411552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.834197 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.194 local terms energy: -158.938654 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.354 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -541.617647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506351 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.626 local terms energy: -147.720668 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -41.064 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -511.748202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930910 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.522 local terms energy: -143.936111 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.948 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -505.685028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.685028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314523 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.332 local terms energy: -165.240042 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -481.532081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224089 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -147.859 Base-Backbone interact. energy: -1.344 local terms energy: -127.529472 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -31.612 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -459.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.356679 (E_RNA) where: Base-Base interactions energy: -349.888 where: short stacking energy: -144.156 Base-Backbone interact. energy: -1.636 local terms energy: -109.833383 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -32.132 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -429.421540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.920954 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -122.748 Base-Backbone interact. energy: -1.339 local terms energy: -123.667188 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -578.055549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455941 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -163.271 Base-Backbone interact. energy: -1.722 local terms energy: -168.255834 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 1.400 (S_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: 402 Temperature: 0.950000 Total energy: -563.648093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311022 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -175.099 Base-Backbone interact. energy: -1.206 local terms energy: -174.588117 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -44.456 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -535.606473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721747 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.114 local terms energy: -161.673261 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -38.914 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: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -533.707167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.707167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265766 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -170.353 Base-Backbone interact. energy: -1.860 local terms energy: -156.896778 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -511.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.076910 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.393 local terms energy: -133.914704 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -34.004 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -528.853464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.853464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844943 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.230 local terms energy: -152.456526 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -37.997 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -503.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.406817 (E_RNA) where: Base-Base interactions energy: -339.629 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.352 local terms energy: -165.426398 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.802 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -481.916516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564413 (E_RNA) where: Base-Base interactions energy: -347.624 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.312 local terms energy: -135.628893 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.831 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -463.629251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.629251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.657541 (E_RNA) where: Base-Base interactions energy: -321.706 where: short stacking energy: -130.769 Base-Backbone interact. energy: 0.232 local terms energy: -143.183076 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -459.724333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.724333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.001911 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.355 local terms energy: -120.363503 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -583.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500343 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -164.931 Base-Backbone interact. energy: -1.567 local terms energy: -166.613560 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -42.438 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -566.540634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854622 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.420 local terms energy: -176.572270 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -45.324 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -559.735161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809613 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -173.676 Base-Backbone interact. energy: -1.058 local terms energy: -160.727317 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -44.255 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -534.360543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.360543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995487 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -161.122 Base-Backbone interact. energy: -1.541 local terms energy: -154.200899 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -531.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501264 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.436 local terms energy: -156.713889 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -504.897985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.681451 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -150.670 Base-Backbone interact. energy: -1.141 local terms energy: -153.563591 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.046 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -501.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477240 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -148.012 Base-Backbone interact. energy: -2.199 local terms energy: -139.242010 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.868 (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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -470.809852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.815521 (E_RNA) where: Base-Base interactions energy: -343.728 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.777 local terms energy: -128.310802 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -29.076 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -469.851033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669354 (E_RNA) where: Base-Base interactions energy: -325.291 where: short stacking energy: -136.596 Base-Backbone interact. energy: -1.275 local terms energy: -145.103657 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -39.574 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -438.160121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.160121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808751 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.380 local terms energy: -114.087575 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -21.430 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -567.910692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302986 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -158.291 Base-Backbone interact. energy: -1.731 local terms energy: -177.030747 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -564.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788319 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -163.576 Base-Backbone interact. energy: -1.144 local terms energy: -162.213322 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -42.794 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -563.911973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.937649 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.274 local terms energy: -156.741899 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -525.525089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.838035 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -160.847 Base-Backbone interact. energy: 0.248 local terms energy: -142.551626 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.089 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -521.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286562 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.768 local terms energy: -157.996927 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -512.833082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197452 (E_RNA) where: Base-Base interactions energy: -352.164 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.999 local terms energy: -160.034215 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -481.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.606378 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -152.896 Base-Backbone interact. energy: -2.565 local terms energy: -139.160461 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -32.999 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -503.480464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554318 (E_RNA) where: Base-Base interactions energy: -354.547 where: short stacking energy: -147.624 Base-Backbone interact. energy: -1.156 local terms energy: -148.850517 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -37.886 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: 404 Temperature: 1.300000 Total energy: -474.310658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.310658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209379 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.382 local terms energy: -108.405654 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -436.219924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.219924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.445935 (E_RNA) where: Base-Base interactions energy: -308.385 where: short stacking energy: -133.768 Base-Backbone interact. energy: 0.085 local terms energy: -129.146209 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -31.888 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -567.595757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447352 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -172.624 Base-Backbone interact. energy: -2.645 local terms energy: -170.231038 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.397 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -576.433951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390658 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.785 local terms energy: -171.344291 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.675 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -552.424005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361102 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -163.277 Base-Backbone interact. energy: -1.292 local terms energy: -166.537963 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -47.927 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -522.556532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.556532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.673978 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.515 local terms energy: -153.287935 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -35.736 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -520.749545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.749545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163921 (E_RNA) where: Base-Base interactions energy: -365.357 where: short stacking energy: -146.561 Base-Backbone interact. energy: -1.493 local terms energy: -154.313523 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -500.168438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432584 (E_RNA) where: Base-Base interactions energy: -368.234 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.438 local terms energy: -131.760597 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -512.603211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467020 (E_RNA) where: Base-Base interactions energy: -365.601 where: short stacking energy: -157.606 Base-Backbone interact. energy: -1.011 local terms energy: -146.854207 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.040 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -479.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988757 (E_RNA) where: Base-Base interactions energy: -348.701 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.814 local terms energy: -131.474454 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 1.899 (S_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: 405 Temperature: 1.300000 Total energy: -473.616005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880679 (E_RNA) where: Base-Base interactions energy: -334.657 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.729 local terms energy: -141.494418 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -33.818 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -465.215464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721099 (E_RNA) where: Base-Base interactions energy: -334.123 where: short stacking energy: -129.381 Base-Backbone interact. energy: -1.602 local terms energy: -130.996349 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -33.812 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -575.799971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794983 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -165.737 Base-Backbone interact. energy: 0.874 local terms energy: -166.459264 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.995 (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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -550.375408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.375408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805293 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.197 local terms energy: -159.849503 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -43.608 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -543.715879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952182 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -160.642 Base-Backbone interact. energy: -1.030 local terms energy: -159.556431 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.042 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -545.753993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371428 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.354 local terms energy: -175.218415 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -46.002 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -536.346824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.883373 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -163.687 Base-Backbone interact. energy: 0.870 local terms energy: -163.109211 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -507.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.886038 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -141.472 Base-Backbone interact. energy: -2.364 local terms energy: -139.700919 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.648 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -483.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267034 (E_RNA) where: Base-Base interactions energy: -332.264 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.408 local terms energy: -152.595372 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.858 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: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -472.963739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.963739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848726 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -140.380 Base-Backbone interact. energy: 0.814 local terms energy: -137.470951 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -34.603 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -486.948952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795755 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.730 local terms energy: -136.473432 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.847 (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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -431.901116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.901116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.178207 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.646 local terms energy: -118.242293 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -583.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143137 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -167.287 Base-Backbone interact. energy: 0.289 local terms energy: -171.144775 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 1.615 (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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -569.923320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036784 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.933 local terms energy: -169.943131 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.118 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -534.625681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.625681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473783 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -155.355 Base-Backbone interact. energy: -1.394 local terms energy: -157.326917 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -39.227 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -526.010597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.010597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241557 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.651 local terms energy: -150.405426 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -45.191 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -525.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718845 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.966 local terms energy: -140.989226 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.668 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -507.676758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070966 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -148.516 Base-Backbone interact. energy: 1.072 local terms energy: -152.812837 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -34.604 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -503.957963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.957963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548858 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.393 local terms energy: -144.527487 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -499.621987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775283 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -150.403 Base-Backbone interact. energy: 0.083 local terms energy: -148.348362 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -40.222 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -435.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503503 (E_RNA) where: Base-Base interactions energy: -320.057 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.937 local terms energy: -114.509473 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -444.970550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.240933 (E_RNA) where: Base-Base interactions energy: -321.503 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.998 local terms energy: -123.740481 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -30.421 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -584.856309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301570 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.821 local terms energy: -168.143877 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.468 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -556.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454843 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.837 local terms energy: -158.809842 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -44.280 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -545.576404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904790 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -165.130 Base-Backbone interact. energy: -1.528 local terms energy: -156.703444 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -39.762 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -544.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382294 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.626 local terms energy: -161.878191 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.817 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -511.477868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155711 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.678 local terms energy: -143.193826 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -498.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.634180 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.996 local terms energy: -129.305886 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -38.034 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -482.848129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.422613 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.941 local terms energy: -136.528546 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -40.798 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -490.391825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.391825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060095 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -143.795 Base-Backbone interact. energy: 1.107 local terms energy: -140.410527 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -31.088 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -472.264125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.264125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.972463 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -133.261 Base-Backbone interact. energy: 1.868 local terms energy: -138.235465 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -33.705 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -414.192615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.947157 (E_RNA) where: Base-Base interactions energy: -286.409 where: short stacking energy: -117.046 Base-Backbone interact. energy: 1.135 local terms energy: -129.672854 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -578.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.411169 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.379 local terms energy: -167.445326 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.305 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -555.432268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079392 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.117 local terms energy: -162.334322 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.211 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -545.173983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138703 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.627 local terms energy: -158.442500 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -42.840 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -534.924581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.488386 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -152.506 Base-Backbone interact. energy: -1.713 local terms energy: -147.416010 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -32.819 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -541.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905190 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -162.477 Base-Backbone interact. energy: -2.396 local terms energy: -164.551476 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -46.494 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -520.143828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.490656 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -146.569 Base-Backbone interact. energy: -2.427 local terms energy: -153.371299 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.070 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -503.964853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.616622 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -147.547 Base-Backbone interact. energy: 3.752 local terms energy: -143.018771 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -33.149 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -483.479810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.479810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815373 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -151.459 Base-Backbone interact. energy: -1.081 local terms energy: -145.927308 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -451.610222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.457506 (E_RNA) where: Base-Base interactions energy: -328.368 where: short stacking energy: -129.911 Base-Backbone interact. energy: -1.220 local terms energy: -122.869712 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -27.506 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -432.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639997 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.806 local terms energy: -120.766924 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -27.169 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -570.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327782 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -168.588 Base-Backbone interact. energy: -1.130 local terms energy: -166.664797 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -44.720 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -573.975217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346028 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -173.324 Base-Backbone interact. energy: -2.051 local terms energy: -176.158961 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -45.690 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: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -547.465907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980742 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -166.229 Base-Backbone interact. energy: -1.208 local terms energy: -151.777798 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -39.351 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -531.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258494 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.407 local terms energy: -149.958700 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 1.739 (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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -538.628805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152984 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.318 local terms energy: -158.702258 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -512.791075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.791075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004799 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.639 local terms energy: -142.420234 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -40.455 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -491.397293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069846 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.204 local terms energy: -157.762023 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -38.511 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -497.793826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.719890 (E_RNA) where: Base-Base interactions energy: -350.870 where: short stacking energy: -133.356 Base-Backbone interact. energy: -1.322 local terms energy: -147.528696 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -28.691 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -415.301712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.785246 (E_RNA) where: Base-Base interactions energy: -281.247 where: short stacking energy: -101.307 Base-Backbone interact. energy: -1.242 local terms energy: -134.296156 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -27.285 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -433.887409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.815840 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -124.824 Base-Backbone interact. energy: 1.111 local terms energy: -121.610100 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -26.068 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -574.612209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589043 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.691 local terms energy: -165.757093 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -42.742 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -561.942421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653632 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -177.365 Base-Backbone interact. energy: -2.176 local terms energy: -170.225631 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -42.326 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -532.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799779 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.185 local terms energy: -154.797673 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.954 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: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -529.760020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920543 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.454 local terms energy: -156.367653 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -39.075 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -525.323288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240619 (E_RNA) where: Base-Base interactions energy: -360.912 where: short stacking energy: -144.341 Base-Backbone interact. energy: -1.358 local terms energy: -163.971414 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -496.190856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.190856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552695 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.400 local terms energy: -134.466144 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -450.469240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.469240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.865375 (E_RNA) where: Base-Base interactions energy: -328.562 where: short stacking energy: -130.087 Base-Backbone interact. energy: -0.745 local terms energy: -121.557793 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -461.613542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.613542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.327901 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.656 local terms energy: -138.378337 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.610 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -458.241453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.241453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.504723 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.277 local terms energy: -114.832004 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -31.356 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -421.522027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.929319 (E_RNA) where: Base-Base interactions energy: -301.378 where: short stacking energy: -109.121 Base-Backbone interact. energy: -2.601 local terms energy: -122.950648 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 5.407 (S_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: -584.282194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560343 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.934 local terms energy: -156.489504 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -558.837586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721112 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -167.122 Base-Backbone interact. energy: -1.001 local terms energy: -175.337404 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -44.139 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -541.179825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.179825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711899 (E_RNA) where: Base-Base interactions energy: -376.597 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.085 local terms energy: -166.030516 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -40.648 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -540.879257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620093 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.058 local terms energy: -149.547548 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -534.361464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632232 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -164.165 Base-Backbone interact. energy: 1.874 local terms energy: -146.352681 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -34.141 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -495.883286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699758 (E_RNA) where: Base-Base interactions energy: -349.246 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.163 local terms energy: -149.290828 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -36.576 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -485.153133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.153133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730181 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.677 local terms energy: -137.070724 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -465.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.437545 (E_RNA) where: Base-Base interactions energy: -348.772 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.186 local terms energy: -117.479636 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -29.837 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -434.944082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.944082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.705335 (E_RNA) where: Base-Base interactions energy: -306.963 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.231 local terms energy: -128.511540 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -29.129 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -439.682689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.682689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.257935 (E_RNA) where: Base-Base interactions energy: -316.192 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.683 local terms energy: -123.383186 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -20.420 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -581.338550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541554 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -172.704 Base-Backbone interact. energy: -2.149 local terms energy: -162.878859 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.203 (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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -555.825544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854839 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.850 local terms energy: -164.955849 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -40.924 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -548.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311043 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.104 local terms energy: -160.927012 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -45.474 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -534.928000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.928000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066056 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.709 local terms energy: -140.707123 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -34.882 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -535.566104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231179 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.410 local terms energy: -146.176421 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.463 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -525.215071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.210425 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -157.726 Base-Backbone interact. energy: 4.024 local terms energy: -156.874939 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 1.995 (S_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: 413 Temperature: 1.200000 Total energy: -459.158439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511245 (E_RNA) where: Base-Base interactions energy: -351.212 where: short stacking energy: -145.449 Base-Backbone interact. energy: -1.514 local terms energy: -107.785227 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -497.320596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294850 (E_RNA) where: Base-Base interactions energy: -349.079 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.115 local terms energy: -149.100945 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -444.919848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.919848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343769 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.501 local terms energy: -123.139002 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.732 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -381.419359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186839 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.438 local terms energy: -118.878172 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678612 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -160.548 Base-Backbone interact. energy: -1.318 local terms energy: -159.305366 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.115 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -557.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942709 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.450 local terms energy: -157.555718 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.030 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -551.506109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251230 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -161.256 Base-Backbone interact. energy: -1.319 local terms energy: -160.797615 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.323 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -540.241494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624038 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.422 local terms energy: -162.335583 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.868 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -540.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871790 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.613 local terms energy: -151.950230 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -39.523 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -498.681428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.681428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148556 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.927 local terms energy: -148.212314 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.988 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -514.692676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.692676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361482 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -165.122 Base-Backbone interact. energy: 1.304 local terms energy: -145.303044 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -46.230 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -478.630983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.630983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569441 (E_RNA) where: Base-Base interactions energy: -330.262 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.130 local terms energy: -149.177412 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -386.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031260 (E_RNA) where: Base-Base interactions energy: -265.993 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.824 local terms energy: -123.214883 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -459.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.638487 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -133.392 Base-Backbone interact. energy: -1.360 local terms energy: -132.418540 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -580.276087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408632 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.684 local terms energy: -163.899829 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -39.644 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -557.020840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770472 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.803 local terms energy: -160.533120 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 1.750 (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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -553.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356545 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -162.611 Base-Backbone interact. energy: -1.750 local terms energy: -150.980739 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -35.870 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -539.912207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972316 (E_RNA) where: Base-Base interactions energy: -386.173 where: short stacking energy: -163.548 Base-Backbone interact. energy: 0.506 local terms energy: -155.306102 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.059 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -513.485807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642851 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.191 local terms energy: -130.854998 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -34.664 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -508.000434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.000434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.543378 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -149.179 Base-Backbone interact. energy: -1.016 local terms energy: -147.770687 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.850 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -497.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.809821 (E_RNA) where: Base-Base interactions energy: -334.474 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.006 local terms energy: -165.329714 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.206 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -502.183882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.544455 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.686 local terms energy: -147.433090 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -402.709495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.709495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.581055 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -113.594 Base-Backbone interact. energy: 0.072 local terms energy: -122.437450 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -431.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142472 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -110.883 Base-Backbone interact. energy: -2.374 local terms energy: -126.298405 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -581.944386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480670 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -179.299 Base-Backbone interact. energy: -1.127 local terms energy: -168.512188 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -44.321 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -558.110363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212930 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -177.633 Base-Backbone interact. energy: -1.093 local terms energy: -170.653003 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -47.510 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -547.194647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293573 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.441 local terms energy: -154.912993 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -41.520 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -531.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.644547 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.212 local terms energy: -142.174703 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -31.013 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -527.990949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.990949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915074 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -156.955 Base-Backbone interact. energy: -2.738 local terms energy: -157.472375 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -45.583 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -515.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.076489 (E_RNA) where: Base-Base interactions energy: -376.711 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.414 local terms energy: -138.951620 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.069 (S_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: 416 Temperature: 1.200000 Total energy: -502.252818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.252818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.230799 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.799 local terms energy: -154.479745 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 3.978 (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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -492.018881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.018881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.661436 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -139.060 Base-Backbone interact. energy: -1.354 local terms energy: -140.587653 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -33.888 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -463.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948681 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -138.936 Base-Backbone interact. energy: -0.652 local terms energy: -124.532729 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 3.604 (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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -448.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.075305 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.638 local terms energy: -131.829843 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -25.493 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -594.227936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697623 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -179.556 Base-Backbone interact. energy: 0.093 local terms energy: -171.626846 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.552 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -557.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605749 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -171.490 Base-Backbone interact. energy: -1.002 local terms energy: -175.801277 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 2.445 (S_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: 417 Temperature: 1.000000 Total energy: -544.931369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956169 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.491 local terms energy: -166.934025 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -42.609 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -539.095937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049176 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -164.510 Base-Backbone interact. energy: 0.562 local terms energy: -156.791234 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -40.633 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -532.379004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010904 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -172.920 Base-Backbone interact. energy: -1.653 local terms energy: -148.865580 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -514.036687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.036687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251430 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.920 local terms energy: -135.492840 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -504.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824279 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -152.769 Base-Backbone interact. energy: 1.320 local terms energy: -149.270271 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -464.997128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287277 (E_RNA) where: Base-Base interactions energy: -322.912 where: short stacking energy: -144.702 Base-Backbone interact. energy: -1.167 local terms energy: -145.207729 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -31.000 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -474.954718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568492 (E_RNA) where: Base-Base interactions energy: -343.771 where: short stacking energy: -149.045 Base-Backbone interact. energy: -1.152 local terms energy: -130.645585 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -418.479174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.889631 (E_RNA) where: Base-Base interactions energy: -307.017 where: short stacking energy: -123.425 Base-Backbone interact. energy: -0.174 local terms energy: -112.698288 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.923 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -576.558186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159518 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -171.263 Base-Backbone interact. energy: -2.191 local terms energy: -170.666634 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -46.841 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -569.790496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856438 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -164.527 Base-Backbone interact. energy: -1.671 local terms energy: -148.768727 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.896 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -553.835215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680288 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -169.486 Base-Backbone interact. energy: 2.078 local terms energy: -167.178413 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.820 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -535.312735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.891602 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.118 local terms energy: -159.606080 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.699 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -532.159308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.159308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280765 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.923 local terms energy: -151.132212 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -36.884 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -523.298420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.576079 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -150.046 Base-Backbone interact. energy: -1.184 local terms energy: -153.653077 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -494.853291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.853291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920871 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.713 local terms energy: -157.053317 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -454.437652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731680 (E_RNA) where: Base-Base interactions energy: -328.672 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.313 local terms energy: -127.746503 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.951 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -470.390783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.912114 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -131.167 Base-Backbone interact. energy: 0.634 local terms energy: -133.978862 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -29.180 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -428.099139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.099139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.741109 (E_RNA) where: Base-Base interactions energy: -326.640 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.938 local terms energy: -103.162602 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -35.558 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -569.717911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588183 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -170.607 Base-Backbone interact. energy: -1.767 local terms energy: -166.257395 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -43.620 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -575.288862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747992 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -169.425 Base-Backbone interact. energy: 3.238 local terms energy: -166.666844 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -42.246 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -553.388350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234302 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.014 local terms energy: -164.465780 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.443 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: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -549.922551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433618 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -164.058 Base-Backbone interact. energy: -1.401 local terms energy: -157.218706 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -40.157 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -533.658297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003577 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.494 local terms energy: -147.618193 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.775 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -525.723056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.723056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368110 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.385 local terms energy: -143.130300 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.534 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -500.141600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.147889 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -151.672 Base-Backbone interact. energy: -1.339 local terms energy: -145.616808 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.472 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -491.849705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.223254 (E_RNA) where: Base-Base interactions energy: -354.319 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.384 local terms energy: -137.520440 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -36.795 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -442.684899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.913672 (E_RNA) where: Base-Base interactions energy: -330.050 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.311 local terms energy: -117.552076 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 5.229 (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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -429.217858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.217858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.244578 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.279 local terms energy: -132.566784 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -35.795 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -573.706521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841937 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.064 local terms energy: -162.056449 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.716 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: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -568.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026455 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.703 local terms energy: -158.745711 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -43.269 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: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -545.312852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639005 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.405 local terms energy: -160.967629 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -548.826286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394271 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.080 local terms energy: -160.524186 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.177 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -525.470202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.470202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934519 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.977 local terms energy: -156.925480 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -44.366 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: 420 Temperature: 1.150000 Total energy: -509.986967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.739055 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.772 local terms energy: -148.244269 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.674 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -504.663773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.115442 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -150.128 Base-Backbone interact. energy: 0.508 local terms energy: -151.864592 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.144 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -451.980197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.980197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.959789 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -131.411 Base-Backbone interact. energy: 1.673 local terms energy: -120.438663 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -25.922 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -464.121441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.121441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659446 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.553 local terms energy: -138.233964 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -30.565 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -429.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544604 (E_RNA) where: Base-Base interactions energy: -304.786 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.599 local terms energy: -126.158834 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -25.753 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -581.481142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369301 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -180.704 Base-Backbone interact. energy: -1.186 local terms energy: -168.774117 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.107 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -564.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633024 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -165.087 Base-Backbone interact. energy: -1.287 local terms energy: -159.139485 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -37.473 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -560.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372106 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.520 local terms energy: -173.209555 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -537.217111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243134 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -153.629 Base-Backbone interact. energy: -2.531 local terms energy: -161.348968 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -488.667240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139620 (E_RNA) where: Base-Base interactions energy: -330.025 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.617 local terms energy: -161.497864 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 3.472 (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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -520.367267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025950 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -154.231 Base-Backbone interact. energy: -1.029 local terms energy: -151.138116 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -34.965 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -503.874273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723527 (E_RNA) where: Base-Base interactions energy: -352.607 where: short stacking energy: -149.187 Base-Backbone interact. energy: -2.998 local terms energy: -150.118858 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -39.423 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -475.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737868 (E_RNA) where: Base-Base interactions energy: -331.337 where: short stacking energy: -140.161 Base-Backbone interact. energy: -2.817 local terms energy: -142.584509 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -35.297 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -454.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.203034 (E_RNA) where: Base-Base interactions energy: -319.994 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.526 local terms energy: -138.682520 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -443.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.255387 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -131.859 Base-Backbone interact. energy: -1.073 local terms energy: -127.660500 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -26.733 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -580.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805947 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -179.070 Base-Backbone interact. energy: -1.675 local terms energy: -172.846998 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.467 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -571.799092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306445 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -169.814 Base-Backbone interact. energy: -1.741 local terms energy: -163.504592 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -554.518882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689505 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.398 local terms energy: -161.966689 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -43.200 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -532.826650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508346 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -165.146 Base-Backbone interact. energy: -1.634 local terms energy: -148.844491 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -537.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925590 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -159.338 Base-Backbone interact. energy: -2.878 local terms energy: -163.399494 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -42.702 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -491.454043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902744 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -145.220 Base-Backbone interact. energy: -1.737 local terms energy: -139.365303 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 11.449 (S_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: 422 Temperature: 1.200000 Total energy: -491.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373102 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -148.687 Base-Backbone interact. energy: -1.807 local terms energy: -139.906500 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -37.314 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -491.086543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.430111 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -147.862 Base-Backbone interact. energy: -1.549 local terms energy: -139.915557 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -468.553537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.553537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638711 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.691 local terms energy: -131.775889 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -36.171 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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -452.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.992132 (E_RNA) where: Base-Base interactions energy: -313.343 where: short stacking energy: -128.124 Base-Backbone interact. energy: -1.250 local terms energy: -140.399173 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -41.112 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -569.912377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094062 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.674 local terms energy: -168.813296 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -41.451 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -560.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653846 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -171.088 Base-Backbone interact. energy: -1.253 local terms energy: -154.812613 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -559.784539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060776 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -177.198 Base-Backbone interact. energy: -1.192 local terms energy: -150.912056 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.558 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -545.424300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489905 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -167.115 Base-Backbone interact. energy: -1.442 local terms energy: -154.210738 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.528 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -529.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.646818 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -158.140 Base-Backbone interact. energy: -1.497 local terms energy: -157.743979 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 1.883 (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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -496.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.743531 (E_RNA) where: Base-Base interactions energy: -349.259 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.124 local terms energy: -149.608522 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -36.789 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -489.806525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530766 (E_RNA) where: Base-Base interactions energy: -363.617 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.241 local terms energy: -132.673259 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 6.724 (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: 423 Temperature: 1.250000 Total energy: -485.886299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871267 (E_RNA) where: Base-Base interactions energy: -340.228 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.941 local terms energy: -146.702046 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.907 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -473.303282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.303282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832275 (E_RNA) where: Base-Base interactions energy: -358.158 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.490 local terms energy: -116.184292 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.600 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -454.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665353 (E_RNA) where: Base-Base interactions energy: -331.141 where: short stacking energy: -148.032 Base-Backbone interact. energy: -1.852 local terms energy: -123.672949 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -31.753 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -571.223777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559683 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.663 local terms energy: -177.081926 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 1.336 (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: 424 Temperature: 0.950000 Total energy: -554.178639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938915 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.972 local terms energy: -159.598158 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -42.228 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -568.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945955 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.926 local terms energy: -183.753928 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -552.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798902 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -163.433 Base-Backbone interact. energy: -1.123 local terms energy: -155.815912 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.335 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: 424 Temperature: 1.100000 Total energy: -521.736440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.736440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.734072 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -156.993 Base-Backbone interact. energy: -1.043 local terms energy: -154.428847 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -514.166150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359201 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.852 local terms energy: -153.524735 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -487.865815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.865815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288949 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -151.158 Base-Backbone interact. energy: 2.613 local terms energy: -141.550171 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -501.160837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450951 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.769 local terms energy: -147.240703 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -465.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.469105 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -135.966 Base-Backbone interact. energy: -1.150 local terms energy: -136.746267 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -34.786 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -457.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855953 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -141.074 Base-Backbone interact. energy: 2.048 local terms energy: -124.211915 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -32.724 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: 425 Temperature: 0.900000 Total energy: -586.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908386 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -173.868 Base-Backbone interact. energy: -2.318 local terms energy: -179.541246 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -48.308 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -568.066311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404141 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -178.044 Base-Backbone interact. energy: -1.096 local terms energy: -156.748101 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -41.097 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -554.024111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379834 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -179.025 Base-Backbone interact. energy: -0.948 local terms energy: -164.385546 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -48.803 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -541.129069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796278 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -160.616 Base-Backbone interact. energy: -1.058 local terms energy: -150.711415 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -515.904101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776598 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.550 local terms energy: -145.334440 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -35.703 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -516.278950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.447729 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -148.573 Base-Backbone interact. energy: 3.451 local terms energy: -156.518131 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -32.576 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -469.804380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.289848 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -155.105 Base-Backbone interact. energy: -1.172 local terms energy: -129.937914 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 8.485 (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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -472.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803953 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -143.286 Base-Backbone interact. energy: -2.102 local terms energy: -117.603995 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -479.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685373 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.334 local terms energy: -138.885641 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -469.038516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164288 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.152 local terms energy: -132.954802 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -38.642 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -574.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574402 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -178.236 Base-Backbone interact. energy: -1.647 local terms energy: -166.919004 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.784 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -560.533721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.533721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225857 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -171.288 Base-Backbone interact. energy: -1.726 local terms energy: -158.664911 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -41.068 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -525.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950289 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -165.690 Base-Backbone interact. energy: -1.045 local terms energy: -142.931026 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -36.385 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -537.982810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.569503 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.249 local terms energy: -151.246726 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 2.587 (S_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: 426 Temperature: 1.100000 Total energy: -515.397196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.397196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227848 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -156.594 Base-Backbone interact. energy: 0.036 local terms energy: -152.437344 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -491.779728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664008 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -143.842 Base-Backbone interact. energy: 0.450 local terms energy: -142.289709 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -38.772 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -503.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.569685 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -165.851 Base-Backbone interact. energy: -1.082 local terms energy: -133.817208 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 1.181 (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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -483.976247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.821936 (E_RNA) where: Base-Base interactions energy: -353.204 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.948 local terms energy: -134.669454 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 4.846 (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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -455.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.483784 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.423 local terms energy: -132.887323 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -454.080559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.080559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012208 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.449 local terms energy: -136.309410 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 5.932 (S_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: 427 Temperature: 0.900000 Total energy: -556.084771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430700 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.383 local terms energy: -167.525522 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -548.929386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050406 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.577 local terms energy: -162.749801 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -41.007 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -531.830066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780465 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.018 local terms energy: -153.105759 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -28.784 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -528.737042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166532 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -148.502 Base-Backbone interact. energy: -1.900 local terms energy: -156.660808 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -527.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.970525 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -156.988 Base-Backbone interact. energy: 0.224 local terms energy: -149.893178 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.657 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -497.652509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101809 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -156.629 Base-Backbone interact. energy: 2.997 local terms energy: -141.009199 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -39.427 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -498.939977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.939977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.163411 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.645 local terms energy: -144.383708 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -39.840 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -459.174739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.174739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136336 (E_RNA) where: Base-Base interactions energy: -335.650 where: short stacking energy: -133.527 Base-Backbone interact. energy: 0.095 local terms energy: -129.581320 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -432.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.802344 (E_RNA) where: Base-Base interactions energy: -304.398 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.218 local terms energy: -129.186590 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -415.929794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536633 (E_RNA) where: Base-Base interactions energy: -298.759 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.411 local terms energy: -117.367051 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -559.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726642 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -161.786 Base-Backbone interact. energy: -1.080 local terms energy: -167.557657 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -40.267 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -559.554725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000065 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -160.117 Base-Backbone interact. energy: -2.089 local terms energy: -163.295557 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -537.185358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934222 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.946 local terms energy: -155.260595 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -547.211315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785618 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -167.541 Base-Backbone interact. energy: -1.307 local terms energy: -150.954957 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.651 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -518.053278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256060 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -148.049 Base-Backbone interact. energy: -2.249 local terms energy: -149.568726 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.648 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -523.553480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635632 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -151.849 Base-Backbone interact. energy: -1.768 local terms energy: -141.146477 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -39.174 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -502.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913661 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.684 local terms energy: -153.962759 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -40.926 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -460.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081689 (E_RNA) where: Base-Base interactions energy: -321.170 where: short stacking energy: -141.537 Base-Backbone interact. energy: -1.064 local terms energy: -145.847484 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 7.587 (S_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: -454.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664743 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.621 local terms energy: -130.072763 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -411.910558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.910558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.082485 (E_RNA) where: Base-Base interactions energy: -300.395 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.205 local terms energy: -112.892842 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -21.961 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -566.744458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101901 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -171.316 Base-Backbone interact. energy: -1.174 local terms energy: -162.490378 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -39.167 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -557.850028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177616 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -171.549 Base-Backbone interact. energy: 0.537 local terms energy: -152.981704 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -547.285387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984479 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -163.139 Base-Backbone interact. energy: 0.279 local terms energy: -155.849210 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -42.777 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: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -533.712551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111170 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.480 local terms energy: -162.293506 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -529.425485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.425485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936819 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.054 local terms energy: -150.228761 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -38.404 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -498.168761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.928170 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.336 local terms energy: -139.843644 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.369 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -490.722332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564217 (E_RNA) where: Base-Base interactions energy: -346.231 where: short stacking energy: -156.976 Base-Backbone interact. energy: -1.836 local terms energy: -144.497720 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.197 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -481.975649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.975649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602104 (E_RNA) where: Base-Base interactions energy: -344.462 where: short stacking energy: -140.860 Base-Backbone interact. energy: -2.210 local terms energy: -135.929676 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -433.616344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.978609 (E_RNA) where: Base-Base interactions energy: -315.104 where: short stacking energy: -130.394 Base-Backbone interact. energy: 0.635 local terms energy: -122.509646 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -470.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422289 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -134.167 Base-Backbone interact. energy: -1.527 local terms energy: -123.065553 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.559 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -565.724647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990802 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -172.319 Base-Backbone interact. energy: -1.433 local terms energy: -160.999271 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -545.736864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829272 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -153.147 Base-Backbone interact. energy: 0.130 local terms energy: -161.965390 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -540.659496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743239 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.155 local terms energy: -162.529989 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.424 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -532.884067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.606468 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.824 local terms energy: -149.679436 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.364 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -524.480602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.480602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.137748 (E_RNA) where: Base-Base interactions energy: -378.147 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.663 local terms energy: -147.327682 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.670 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -511.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357686 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.797 local terms energy: -140.154721 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.660 (S_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: 430 Temperature: 1.200000 Total energy: -478.680638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.989274 (E_RNA) where: Base-Base interactions energy: -338.755 where: short stacking energy: -134.671 Base-Backbone interact. energy: -2.415 local terms energy: -138.819392 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -27.205 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -482.021477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.021477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.539820 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -137.536 Base-Backbone interact. energy: 1.807 local terms energy: -137.090865 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -455.996154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.996154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.326618 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -152.581 Base-Backbone interact. energy: 0.252 local terms energy: -126.992456 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.872 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -421.487111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.487111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.458000 (E_RNA) where: Base-Base interactions energy: -301.838 where: short stacking energy: -124.688 Base-Backbone interact. energy: -1.045 local terms energy: -120.575020 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -558.741372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295396 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -163.659 Base-Backbone interact. energy: -2.016 local terms energy: -165.015091 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -41.855 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: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -559.030389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172254 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.420 local terms energy: -169.297039 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -44.386 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -535.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.947587 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -159.994 Base-Backbone interact. energy: -1.495 local terms energy: -157.298475 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -41.455 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -519.863093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.863093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760275 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -141.521 Base-Backbone interact. energy: 0.263 local terms energy: -153.154616 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -31.741 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -514.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331984 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -149.170 Base-Backbone interact. energy: -1.497 local terms energy: -146.690587 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -33.734 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -461.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.171218 (E_RNA) where: Base-Base interactions energy: -324.328 where: short stacking energy: -140.193 Base-Backbone interact. energy: 0.318 local terms energy: -139.161138 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -32.659 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -506.539649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982228 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -144.289 Base-Backbone interact. energy: -1.422 local terms energy: -139.704271 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -484.032423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.032423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031589 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -140.972 Base-Backbone interact. energy: -1.000 local terms energy: -152.436803 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -43.344 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -479.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630690 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -136.723 Base-Backbone interact. energy: -1.449 local terms energy: -140.178416 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -34.149 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -415.547451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.509036 (E_RNA) where: Base-Base interactions energy: -299.591 where: short stacking energy: -120.955 Base-Backbone interact. energy: 0.993 local terms energy: -121.911172 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -574.611674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809297 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.912 local terms energy: -165.397882 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -569.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894379 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -171.938 Base-Backbone interact. energy: -1.061 local terms energy: -166.644216 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.824 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -528.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365114 (E_RNA) where: Base-Base interactions energy: -375.349 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.442 local terms energy: -154.574015 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.944 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -524.243939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679938 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.521 local terms energy: -146.205148 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -37.624 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -524.017709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.634420 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -154.987 Base-Backbone interact. energy: 0.277 local terms energy: -146.224306 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -37.507 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -487.785010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.785010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.520793 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.011 local terms energy: -136.520520 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -474.500617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.500617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692954 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.878 local terms energy: -127.860733 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -26.222 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -489.054326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.054326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835957 (E_RNA) where: Base-Base interactions energy: -354.582 where: short stacking energy: -142.113 Base-Backbone interact. energy: -2.219 local terms energy: -133.034894 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -476.438967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132221 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.173 local terms energy: -131.488959 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.029 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -396.769579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.769579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.402156 (E_RNA) where: Base-Base interactions energy: -279.601 where: short stacking energy: -114.576 Base-Backbone interact. energy: 0.251 local terms energy: -119.052053 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -22.409 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -560.724530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791231 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.406 local terms energy: -160.669140 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -43.121 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -548.507925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.507925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756736 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.217 local terms energy: -164.517994 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.193 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -538.868500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888303 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.902 local terms energy: -149.083434 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -540.695477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.695477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.431052 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.012 local terms energy: -157.127743 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.292 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -524.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215437 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -158.816 Base-Backbone interact. energy: -1.801 local terms energy: -146.890317 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 2.198 (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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -478.882878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.756001 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.431 local terms energy: -136.153734 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -27.488 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -498.592559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756889 (E_RNA) where: Base-Base interactions energy: -351.990 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.681 local terms energy: -148.085576 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -42.720 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -495.517866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884076 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -153.133 Base-Backbone interact. energy: -1.324 local terms energy: -135.673690 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -34.270 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -470.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.771688 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.902 local terms energy: -142.920013 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -435.809242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799276 (E_RNA) where: Base-Base interactions energy: -304.424 where: short stacking energy: -124.275 Base-Backbone interact. energy: -1.899 local terms energy: -133.476763 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 3.990 (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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -574.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341403 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.060 local terms energy: -174.536470 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.441 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -565.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831468 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -174.876 Base-Backbone interact. energy: -1.163 local terms energy: -156.397058 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -36.253 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -555.350060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051504 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.746 local terms energy: -172.583109 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -519.536840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763138 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -155.551 Base-Backbone interact. energy: -2.566 local terms energy: -138.438265 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -35.822 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -517.609695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.246310 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -158.801 Base-Backbone interact. energy: -1.030 local terms energy: -142.158129 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -39.390 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -471.133961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504606 (E_RNA) where: Base-Base interactions energy: -336.235 where: short stacking energy: -139.444 Base-Backbone interact. energy: -2.039 local terms energy: -135.230765 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -29.624 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -498.317166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281771 (E_RNA) where: Base-Base interactions energy: -364.174 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.876 local terms energy: -134.231264 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.470 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -486.994830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828849 (E_RNA) where: Base-Base interactions energy: -349.781 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.217 local terms energy: -138.831217 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -36.265 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -464.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417308 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.609 local terms energy: -137.960067 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.553 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -407.835211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.835211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.989321 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.538 local terms energy: -127.903095 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -568.937444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623457 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -166.861 Base-Backbone interact. energy: -1.482 local terms energy: -171.029343 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -553.058838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403905 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.577 local terms energy: -159.246470 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -37.516 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -533.370655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757247 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -154.417 Base-Backbone interact. energy: -3.877 local terms energy: -159.456201 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -41.604 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -539.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817769 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.482 local terms energy: -165.173644 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.632 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -515.896998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937393 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -153.740 Base-Backbone interact. energy: -1.033 local terms energy: -154.606405 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -45.371 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -506.923515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063400 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.354 local terms energy: -141.526212 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -36.518 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -492.421688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652069 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -147.406 Base-Backbone interact. energy: 0.557 local terms energy: -142.134938 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -30.444 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -488.210628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573062 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.309 local terms energy: -140.146948 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -29.622 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -477.758713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.758713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946669 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.753 local terms energy: -135.870661 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -422.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.436290 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -122.070 Base-Backbone interact. energy: -2.459 local terms energy: -110.254045 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -0.394 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -557.388639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946823 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -164.231 Base-Backbone interact. energy: -2.094 local terms energy: -164.221848 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -42.609 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -549.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.051638 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -165.717 Base-Backbone interact. energy: -1.461 local terms energy: -164.707594 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.916 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -551.189706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.189706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635823 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -157.793 Base-Backbone interact. energy: 1.247 local terms energy: -152.862118 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.446 (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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -528.629893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.629893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522084 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -156.785 Base-Backbone interact. energy: -2.301 local terms energy: -156.853924 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -43.411 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -518.110384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.110384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.123370 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.858 local terms energy: -143.537464 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -496.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.864652 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.503 local terms energy: -144.453923 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -26.761 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -482.911340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.017369 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -156.743 Base-Backbone interact. energy: -1.018 local terms energy: -146.359209 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -459.940355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412762 (E_RNA) where: Base-Base interactions energy: -334.478 where: short stacking energy: -129.865 Base-Backbone interact. energy: 2.077 local terms energy: -129.010971 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -30.428 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -445.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.652507 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -135.842 Base-Backbone interact. energy: 1.810 local terms energy: -131.037134 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -443.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.949462 (E_RNA) where: Base-Base interactions energy: -330.016 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.798 local terms energy: -114.135025 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -562.272297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220511 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.489 local terms energy: -165.864483 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.162 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -535.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747125 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.220 local terms energy: -149.995421 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.945 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -550.779852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808745 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -166.369 Base-Backbone interact. energy: -1.217 local terms energy: -152.843816 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -39.572 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -542.765905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.747432 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -156.955 Base-Backbone interact. energy: -1.963 local terms energy: -149.528837 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.102 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -537.815233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732798 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.609 local terms energy: -158.731553 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -41.136 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -483.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.593171 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -142.983 Base-Backbone interact. energy: -1.596 local terms energy: -136.404687 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -33.660 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -503.331575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.331575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.626005 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -149.779 Base-Backbone interact. energy: -1.505 local terms energy: -133.047833 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -34.244 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -453.864128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.760640 (E_RNA) where: Base-Base interactions energy: -325.742 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.863 local terms energy: -132.154881 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 4.897 (S_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: 437 Temperature: 1.300000 Total energy: -441.987492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.059671 (E_RNA) where: Base-Base interactions energy: -319.232 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.695 local terms energy: -124.132925 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -23.217 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -448.339139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.339139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.549592 (E_RNA) where: Base-Base interactions energy: -317.872 where: short stacking energy: -122.620 Base-Backbone interact. energy: -2.271 local terms energy: -130.406937 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -22.878 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -561.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677590 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.607 local terms energy: -172.310190 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.287 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -551.337323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853417 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -165.002 Base-Backbone interact. energy: -1.063 local terms energy: -157.041106 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -553.957354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972330 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -166.979 Base-Backbone interact. energy: 1.515 local terms energy: -166.447966 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -44.306 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -545.543907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140776 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.175 local terms energy: -150.472287 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -518.259847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.259847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818724 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -157.570 Base-Backbone interact. energy: 0.243 local terms energy: -137.264903 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.788 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -481.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410864 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -148.420 Base-Backbone interact. energy: 2.639 local terms energy: -147.538546 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.176 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.093303 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.608 local terms energy: -138.073405 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.213 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -449.473528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223881 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -140.900 Base-Backbone interact. energy: 1.552 local terms energy: -142.574391 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 6.750 (S_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: 438 Temperature: 1.300000 Total energy: -453.808291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.808291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.440954 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.644 local terms energy: -126.349224 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -433.574561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.574561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.554795 (E_RNA) where: Base-Base interactions energy: -323.351 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.787 local terms energy: -111.417462 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -31.258 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -562.123500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443832 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -174.442 Base-Backbone interact. energy: -1.809 local terms energy: -164.028262 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -42.926 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -569.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156141 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -167.324 Base-Backbone interact. energy: -1.591 local terms energy: -166.605853 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -43.908 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -532.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841265 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -154.373 Base-Backbone interact. energy: -1.913 local terms energy: -146.902751 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.913 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: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.013450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.013450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309850 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.626 local terms energy: -145.793981 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -35.317 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -505.935657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.949376 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.087 local terms energy: -162.218798 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -40.448 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -498.616301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.616301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.485012 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.446 local terms energy: -128.492019 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -495.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216792 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.552 local terms energy: -134.566527 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -31.968 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -451.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936778 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -144.917 Base-Backbone interact. energy: 1.117 local terms energy: -123.506624 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 3.312 (S_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: 439 Temperature: 1.300000 Total energy: -455.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562426 (E_RNA) where: Base-Base interactions energy: -311.511 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.660 local terms energy: -145.390749 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -39.426 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -450.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.109262 (E_RNA) where: Base-Base interactions energy: -316.768 where: short stacking energy: -130.760 Base-Backbone interact. energy: 0.398 local terms energy: -136.739348 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -31.585 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -576.395102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241534 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -185.948 Base-Backbone interact. energy: -0.805 local terms energy: -180.160655 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -45.225 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: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -571.791593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728716 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.273 local terms energy: -161.865796 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -43.286 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -545.310322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995633 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -153.921 Base-Backbone interact. energy: -1.510 local terms energy: -154.165536 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -36.525 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -534.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217244 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -161.047 Base-Backbone interact. energy: -1.216 local terms energy: -155.280341 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -39.911 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -516.608987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286008 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -158.765 Base-Backbone interact. energy: -1.403 local terms energy: -152.197824 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.076 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.993434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937587 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.781 local terms energy: -151.195673 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -43.965 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -474.294581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.294581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.160654 (E_RNA) where: Base-Base interactions energy: -339.343 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.675 local terms energy: -137.142399 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.866 (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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -475.884599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.884599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945673 (E_RNA) where: Base-Base interactions energy: -343.238 where: short stacking energy: -147.211 Base-Backbone interact. energy: 0.031 local terms energy: -134.738746 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -440.185332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.711295 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.132 local terms energy: -124.815545 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -31.402 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -422.138950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.500324 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -132.005 Base-Backbone interact. energy: -0.257 local terms energy: -118.327146 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -564.817031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.708743 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.971 local terms energy: -172.040317 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -45.780 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -564.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780588 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.680 local terms energy: -157.669859 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 1.979 (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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -544.088832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933194 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -144.682 Base-Backbone interact. energy: -2.170 local terms energy: -156.031324 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -36.820 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: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -547.454004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809407 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -159.302 Base-Backbone interact. energy: -1.732 local terms energy: -165.834129 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.854 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -523.704667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441764 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -153.339 Base-Backbone interact. energy: -2.141 local terms energy: -153.900347 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.961 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: 441 Temperature: 1.150000 Total energy: -516.188153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155689 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -153.199 Base-Backbone interact. energy: 0.232 local terms energy: -147.949924 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.685 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -484.268129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.423721 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.569 local terms energy: -130.382564 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -29.441 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -474.615638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.615638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692761 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.829 local terms energy: -129.763514 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -37.368 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -453.828803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858666 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.560 local terms energy: -146.197374 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 4.030 (S_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: 441 Temperature: 1.350000 Total energy: -395.383446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.716074 (E_RNA) where: Base-Base interactions energy: -284.391 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.271 local terms energy: -112.053901 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -582.786500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476394 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -171.376 Base-Backbone interact. energy: -3.383 local terms energy: -162.180094 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.773 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -567.003060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719948 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.758 local terms energy: -172.372035 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -46.739 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -552.197946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432772 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -166.882 Base-Backbone interact. energy: -1.558 local terms energy: -155.003295 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -44.199 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -565.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555246 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.825 local terms energy: -148.490179 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -508.879071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.879071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.636361 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -145.566 Base-Backbone interact. energy: -1.922 local terms energy: -138.487976 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -39.672 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -489.808160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.808160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.636562 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -147.906 Base-Backbone interact. energy: -1.213 local terms energy: -131.853144 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -31.552 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -492.969109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.969109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.863230 (E_RNA) where: Base-Base interactions energy: -356.144 where: short stacking energy: -143.541 Base-Backbone interact. energy: -1.311 local terms energy: -137.409093 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -32.925 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -472.275524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.270005 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.439 local terms energy: -136.094425 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -30.031 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -463.901704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378343 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -136.394 Base-Backbone interact. energy: 2.218 local terms energy: -131.749542 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -442.059835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255211 (E_RNA) where: Base-Base interactions energy: -317.963 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.370 local terms energy: -128.921990 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 5.195 (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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -580.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083277 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -170.663 Base-Backbone interact. energy: -1.401 local terms energy: -169.472869 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -40.625 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -558.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851435 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.204 local terms energy: -162.638980 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.070 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -541.429612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.429612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931809 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -160.612 Base-Backbone interact. energy: 0.161 local terms energy: -160.354135 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -41.099 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -532.638366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.141497 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.918 local terms energy: -155.608436 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.608 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -535.660075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.614488 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.180 local terms energy: -160.170135 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -42.522 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -514.760777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295341 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -160.647 Base-Backbone interact. energy: 0.018 local terms energy: -150.550167 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 2.535 (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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -471.495099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.722686 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -123.871 Base-Backbone interact. energy: -2.137 local terms energy: -133.097029 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -22.190 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -495.987601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334062 (E_RNA) where: Base-Base interactions energy: -349.654 where: short stacking energy: -144.258 Base-Backbone interact. energy: -1.088 local terms energy: -146.592631 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -461.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787956 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -132.092 Base-Backbone interact. energy: -1.754 local terms energy: -144.532919 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -28.924 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -467.341539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.699451 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.363 local terms energy: -122.648740 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -38.221 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -585.401080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175164 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -183.113 Base-Backbone interact. energy: -0.369 local terms energy: -168.397661 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -43.871 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -558.788796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.788796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247668 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -178.218 Base-Backbone interact. energy: -0.395 local terms energy: -156.958529 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.652 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -544.548331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239571 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -156.407 Base-Backbone interact. energy: -1.625 local terms energy: -160.452195 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.404 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -535.606726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016819 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.318 local terms energy: -160.662836 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -46.116 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -535.884314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.884314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073077 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.544 local terms energy: -154.695216 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -43.031 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -509.302350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115972 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -166.686 Base-Backbone interact. energy: -1.208 local terms energy: -152.590546 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -46.226 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -489.126753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409141 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.739 local terms energy: -144.688041 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -454.338485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.338485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.798930 (E_RNA) where: Base-Base interactions energy: -338.546 where: short stacking energy: -123.995 Base-Backbone interact. energy: 3.083 local terms energy: -121.336418 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -19.555 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -447.587168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.249249 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.122 local terms energy: -131.314390 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -28.302 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -447.903420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.389712 (E_RNA) where: Base-Base interactions energy: -326.964 where: short stacking energy: -138.721 Base-Backbone interact. energy: -1.125 local terms energy: -122.300584 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -27.100 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -580.183678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464106 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -176.500 Base-Backbone interact. energy: -1.794 local terms energy: -157.504266 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -570.540480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731030 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -177.954 Base-Backbone interact. energy: -1.941 local terms energy: -174.314555 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.333 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -552.008486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536928 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -179.758 Base-Backbone interact. energy: -1.312 local terms energy: -169.116424 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -540.417189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440705 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.086 local terms energy: -163.864456 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.511 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -540.309535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947903 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -158.215 Base-Backbone interact. energy: -1.088 local terms energy: -165.107731 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.638 (S_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: 445 Temperature: 1.150000 Total energy: -502.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.400455 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -156.427 Base-Backbone interact. energy: -1.621 local terms energy: -142.916746 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.201 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -495.862644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.862644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770173 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.912 local terms energy: -144.385419 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.982 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -463.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.566617 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -139.008 Base-Backbone interact. energy: 1.689 local terms energy: -136.744280 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -453.763164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.763164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.796216 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.236 local terms energy: -137.190542 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.146 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -444.824641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.492291 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -129.465 Base-Backbone interact. energy: 1.235 local terms energy: -133.488876 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -34.665 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -576.609393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944091 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -169.613 Base-Backbone interact. energy: -1.469 local terms energy: -172.471563 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -547.641658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019461 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -169.704 Base-Backbone interact. energy: -1.094 local terms energy: -165.871782 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.932 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -555.139446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072201 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.630 local terms energy: -160.964792 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -518.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510656 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.352 local terms energy: -160.609747 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -526.820460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192664 (E_RNA) where: Base-Base interactions energy: -387.330 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.194 local terms energy: -141.668747 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 2.372 (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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -539.256799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.256799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674170 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -154.155 Base-Backbone interact. energy: -1.123 local terms energy: -158.364516 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -43.307 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -516.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995815 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -154.347 Base-Backbone interact. energy: -1.932 local terms energy: -147.911518 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -42.202 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -484.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045760 (E_RNA) where: Base-Base interactions energy: -345.939 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.955 local terms energy: -138.151848 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -35.167 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -455.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.148284 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -127.592 Base-Backbone interact. energy: 0.045 local terms energy: -122.463064 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -31.037 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -403.520712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.520712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.172796 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -116.715 Base-Backbone interact. energy: -1.366 local terms energy: -116.870362 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -24.883 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682597 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -170.189 Base-Backbone interact. energy: -4.052 local terms energy: -163.298763 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -44.809 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -560.641581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401281 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -156.974 Base-Backbone interact. energy: -1.730 local terms energy: -165.581316 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -39.968 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -547.588097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039042 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -162.838 Base-Backbone interact. energy: 1.198 local terms energy: -160.518558 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -43.775 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -544.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292296 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.546 local terms energy: -157.543387 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -528.542284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935397 (E_RNA) where: Base-Base interactions energy: -374.385 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.333 local terms energy: -155.218079 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -39.997 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: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -517.707626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487540 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.672 local terms energy: -157.156419 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -39.246 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -479.922683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.096552 (E_RNA) where: Base-Base interactions energy: -336.399 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.209 local terms energy: -147.488919 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 4.174 (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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -445.441794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.786182 (E_RNA) where: Base-Base interactions energy: -308.561 where: short stacking energy: -122.035 Base-Backbone interact. energy: -2.002 local terms energy: -136.222920 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -29.798 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -469.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.297322 (E_RNA) where: Base-Base interactions energy: -338.503 where: short stacking energy: -144.903 Base-Backbone interact. energy: -1.005 local terms energy: -131.789252 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -34.225 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -417.989625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.989625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.392200 (E_RNA) where: Base-Base interactions energy: -307.542 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.792 local terms energy: -111.058364 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -30.425 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -578.372622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316307 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.070 local terms energy: -166.513826 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 1.944 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -564.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133599 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -175.834 Base-Backbone interact. energy: -2.385 local terms energy: -163.250328 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -43.960 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -552.934037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702916 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.291 local terms energy: -156.002546 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -41.189 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -537.295162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958219 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -159.172 Base-Backbone interact. energy: 1.126 local terms energy: -156.605132 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -36.406 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -525.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.158545 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.599 local terms energy: -153.392377 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.648 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: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -509.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.661914 (E_RNA) where: Base-Base interactions energy: -362.896 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.843 local terms energy: -146.923729 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -37.468 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -518.756804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.533412 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.348 local terms energy: -131.204775 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -38.468 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -453.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045759 (E_RNA) where: Base-Base interactions energy: -324.055 where: short stacking energy: -125.060 Base-Backbone interact. energy: -1.499 local terms energy: -128.491879 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -465.583582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.932384 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.047 local terms energy: -153.730023 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -36.901 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -440.190081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.190081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.870802 (E_RNA) where: Base-Base interactions energy: -322.731 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.709 local terms energy: -118.430678 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.044 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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -573.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472056 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.791 local terms energy: -168.810614 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -38.650 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -566.504493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381427 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.651 local terms energy: -166.338672 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -48.209 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -551.350740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720596 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -176.432 Base-Backbone interact. energy: -1.270 local terms energy: -161.113209 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.995 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -536.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370988 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.602 local terms energy: -159.135892 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -48.475 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -515.062813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000801 (E_RNA) where: Base-Base interactions energy: -362.100 where: short stacking energy: -150.463 Base-Backbone interact. energy: -1.330 local terms energy: -152.571190 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.859 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -515.806045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.806045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016421 (E_RNA) where: Base-Base interactions energy: -365.228 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.691 local terms energy: -152.097981 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -41.897 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -510.969949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203342 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -151.653 Base-Backbone interact. energy: -1.995 local terms energy: -129.953887 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -465.104554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.104554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.570237 (E_RNA) where: Base-Base interactions energy: -340.674 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.673 local terms energy: -126.222877 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.477 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -450.142200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.142200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533060 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -122.533 Base-Backbone interact. energy: 0.892 local terms energy: -136.008944 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.844 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -426.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.194034 (E_RNA) where: Base-Base interactions energy: -309.013 where: short stacking energy: -132.170 Base-Backbone interact. energy: -1.298 local terms energy: -118.882993 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 2.861 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -559.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.970537 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.579 local terms energy: -155.087800 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -41.353 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -566.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875784 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.820 local terms energy: -169.619896 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -41.054 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -549.036825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134404 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.800 local terms energy: -159.171705 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -550.357837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603837 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.234 local terms energy: -169.627778 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.853 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -539.714357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270228 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.614 local terms energy: -155.761230 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.297 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -521.412942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.508415 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -158.756 Base-Backbone interact. energy: -1.329 local terms energy: -150.509654 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -486.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627387 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.614 local terms energy: -141.464438 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -483.515373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204860 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -148.761 Base-Backbone interact. energy: -1.028 local terms energy: -130.676721 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -465.701078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.701078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.847010 (E_RNA) where: Base-Base interactions energy: -335.165 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.676 local terms energy: -132.006745 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -446.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.382102 (E_RNA) where: Base-Base interactions energy: -330.992 where: short stacking energy: -130.131 Base-Backbone interact. energy: 1.517 local terms energy: -118.906458 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -25.572 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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -568.375297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570601 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.542 local terms energy: -169.254997 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -41.320 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -565.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004801 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -178.341 Base-Backbone interact. energy: -1.223 local terms energy: -170.021588 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.576 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -551.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270522 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -164.697 Base-Backbone interact. energy: -2.107 local terms energy: -171.448884 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -43.005 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -536.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081863 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.460 local terms energy: -152.362459 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -38.884 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -521.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730682 (E_RNA) where: Base-Base interactions energy: -364.135 where: short stacking energy: -147.673 Base-Backbone interact. energy: -1.341 local terms energy: -160.254864 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -42.408 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -510.868624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707629 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.171 local terms energy: -152.021327 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -473.827828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.392090 (E_RNA) where: Base-Base interactions energy: -345.496 where: short stacking energy: -148.283 Base-Backbone interact. energy: 0.759 local terms energy: -130.654325 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -34.712 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: 451 Temperature: 1.250000 Total energy: -482.625719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293341 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.979 local terms energy: -146.353160 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.743 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -476.526538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.526538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.107834 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -135.784 Base-Backbone interact. energy: -1.230 local terms energy: -136.548262 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.536 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -437.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.739789 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -124.779 Base-Backbone interact. energy: -2.813 local terms energy: -111.144200 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -28.175 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -571.019814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302500 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.632 local terms energy: -162.473706 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -42.451 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -561.130581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682511 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.278 local terms energy: -169.208849 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -44.167 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -548.099394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.099394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615875 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -158.160 Base-Backbone interact. energy: -1.226 local terms energy: -163.441784 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -543.142002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933356 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.652 local terms energy: -157.118689 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -42.545 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -515.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462551 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -151.552 Base-Backbone interact. energy: -2.009 local terms energy: -150.835973 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.596 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -510.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.145494 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -163.113 Base-Backbone interact. energy: -1.502 local terms energy: -140.592182 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -476.599283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.599283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669299 (E_RNA) where: Base-Base interactions energy: -344.886 where: short stacking energy: -138.404 Base-Backbone interact. energy: -1.127 local terms energy: -131.656491 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -30.169 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -510.246417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627183 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.821 local terms energy: -142.977047 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -35.572 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -451.475931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162171 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -122.700 Base-Backbone interact. energy: 0.172 local terms energy: -116.294627 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -28.032 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -432.803665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.228178 (E_RNA) where: Base-Base interactions energy: -295.936 where: short stacking energy: -124.858 Base-Backbone interact. energy: -0.901 local terms energy: -138.391504 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -28.236 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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -578.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276335 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -165.475 Base-Backbone interact. energy: -1.353 local terms energy: -167.543387 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -38.660 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -561.519183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052524 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -157.723 Base-Backbone interact. energy: -2.031 local terms energy: -168.090757 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -38.699 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -534.505881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.476865 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -154.342 Base-Backbone interact. energy: -1.471 local terms energy: -156.814481 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.884 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: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -536.587152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462559 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -165.815 Base-Backbone interact. energy: -1.178 local terms energy: -148.752708 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -33.653 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -531.195669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931126 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.367 local terms energy: -154.664499 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.565 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -508.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080243 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.129 local terms energy: -145.949532 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -486.297795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.807910 (E_RNA) where: Base-Base interactions energy: -354.752 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.289 local terms energy: -132.766384 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -26.397 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -480.358761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.005304 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -145.004 Base-Backbone interact. energy: 1.445 local terms energy: -131.089468 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.571 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -442.491452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.491452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.075014 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -127.258 Base-Backbone interact. energy: -1.177 local terms energy: -120.990514 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -33.435 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -426.809106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.809106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.226381 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.724 local terms energy: -113.984606 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -24.080 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -567.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590330 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.072 local terms energy: -164.436863 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -42.811 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -562.439058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753868 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.167 local terms energy: -160.717379 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -42.942 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -544.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504132 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.712 local terms energy: -175.192482 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 2.379 (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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -538.967091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249095 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -141.649 Base-Backbone interact. energy: 0.168 local terms energy: -160.102072 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -31.811 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -522.265396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.972364 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.934 local terms energy: -157.004844 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -39.224 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -510.229159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.229159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.825777 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.077 local terms energy: -152.577680 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 1.597 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -506.817791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576981 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.376 local terms energy: -149.798571 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -29.506 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: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -494.668755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.989692 (E_RNA) where: Base-Base interactions energy: -357.420 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.150 local terms energy: -138.419836 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.283 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -427.655006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.023613 (E_RNA) where: Base-Base interactions energy: -309.003 where: short stacking energy: -138.697 Base-Backbone interact. energy: 1.115 local terms energy: -122.135127 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -36.978 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -427.496753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047678 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -120.565 Base-Backbone interact. energy: -1.532 local terms energy: -107.340153 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -574.924810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678502 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.915 local terms energy: -170.557772 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -44.701 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -555.460875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.460875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027976 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.287 local terms energy: -162.976699 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -43.212 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -550.699050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525307 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -161.624 Base-Backbone interact. energy: 0.825 local terms energy: -155.369984 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -40.257 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -540.659163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882059 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -155.907 Base-Backbone interact. energy: -2.821 local terms energy: -149.224408 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -36.978 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -523.411899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063786 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.429 local terms energy: -153.749701 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -37.592 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -522.479105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.597642 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -148.510 Base-Backbone interact. energy: 1.188 local terms energy: -148.736899 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.845 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -503.971653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175393 (E_RNA) where: Base-Base interactions energy: -355.398 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.203 local terms energy: -149.574905 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.391 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: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -457.739444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.739444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.661618 (E_RNA) where: Base-Base interactions energy: -318.967 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.888 local terms energy: -138.806779 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -422.865620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.865620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.725885 (E_RNA) where: Base-Base interactions energy: -302.749 where: short stacking energy: -120.495 Base-Backbone interact. energy: 0.880 local terms energy: -121.856919 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -26.681 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -435.364890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.269914 (E_RNA) where: Base-Base interactions energy: -303.293 where: short stacking energy: -127.341 Base-Backbone interact. energy: 0.035 local terms energy: -135.012466 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -576.059419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081534 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.013 local terms energy: -169.818001 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -566.825369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136155 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.363 local terms energy: -169.976542 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -558.904568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747647 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -171.729 Base-Backbone interact. energy: -1.892 local terms energy: -153.105829 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -42.130 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -549.928461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898693 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.692 local terms energy: -161.092904 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -529.482223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480516 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -164.678 Base-Backbone interact. energy: -1.523 local terms energy: -129.338298 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -39.129 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -498.948081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.889109 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -148.147 Base-Backbone interact. energy: 0.502 local terms energy: -150.323231 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -35.726 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -496.606075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.606075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010219 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.535 local terms energy: -137.546336 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -31.429 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -488.428078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.428078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.148806 (E_RNA) where: Base-Base interactions energy: -342.378 where: short stacking energy: -137.190 Base-Backbone interact. energy: -1.168 local terms energy: -146.602408 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -32.165 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -462.271536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150626 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -138.392 Base-Backbone interact. energy: 1.444 local terms energy: -121.822667 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -440.619093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.619093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362053 (E_RNA) where: Base-Base interactions energy: -325.819 where: short stacking energy: -124.150 Base-Backbone interact. energy: 0.127 local terms energy: -116.670668 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -25.948 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -573.960307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360271 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.217 local terms energy: -172.613401 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 1.400 (S_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: 457 Temperature: 0.950000 Total energy: -559.406297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965731 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.788 local terms energy: -158.698855 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.549 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -541.124719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322320 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -161.858 Base-Backbone interact. energy: -2.970 local terms energy: -170.188925 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -38.243 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -543.641856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211076 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.331 local terms energy: -150.013750 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -40.956 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: 457 Temperature: 1.100000 Total energy: -541.019177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126623 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -158.051 Base-Backbone interact. energy: -1.685 local terms energy: -155.362144 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.177 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -488.116281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487620 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -136.817 Base-Backbone interact. energy: -1.602 local terms energy: -140.566237 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -502.509911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740248 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -143.763 Base-Backbone interact. energy: 0.402 local terms energy: -147.952155 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -42.579 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -485.388455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.609477 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.277 local terms energy: -145.299625 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -421.640004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.640004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.112512 (E_RNA) where: Base-Base interactions energy: -294.740 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.754 local terms energy: -129.617844 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -24.808 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -428.649525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.649525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.830798 (E_RNA) where: Base-Base interactions energy: -319.496 where: short stacking energy: -142.100 Base-Backbone interact. energy: 3.473 local terms energy: -114.807285 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -564.553710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661233 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -173.258 Base-Backbone interact. energy: -2.027 local terms energy: -169.140409 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -558.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087390 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -176.700 Base-Backbone interact. energy: -1.437 local terms energy: -160.998117 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -40.683 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -566.327539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961418 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -175.057 Base-Backbone interact. energy: -2.471 local terms energy: -161.413799 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -513.463460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.463460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821462 (E_RNA) where: Base-Base interactions energy: -367.933 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.855 local terms energy: -145.033729 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.151 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -521.353917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559255 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -148.516 Base-Backbone interact. energy: -1.446 local terms energy: -143.805895 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -32.023 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -483.930233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.930233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.273246 (E_RNA) where: Base-Base interactions energy: -342.372 where: short stacking energy: -144.293 Base-Backbone interact. energy: 0.899 local terms energy: -142.800137 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -487.565827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.565827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.513136 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -143.434 Base-Backbone interact. energy: -1.616 local terms energy: -138.347938 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -39.839 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -490.784800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.784800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.696569 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -144.196 Base-Backbone interact. energy: 1.092 local terms energy: -137.499825 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -35.783 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -468.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.784527 (E_RNA) where: Base-Base interactions energy: -344.329 where: short stacking energy: -131.647 Base-Backbone interact. energy: 1.791 local terms energy: -127.246616 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -27.773 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: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -393.841227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.916012 (E_RNA) where: Base-Base interactions energy: -284.077 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.941 local terms energy: -113.897978 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -577.850906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533000 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.772 local terms energy: -169.576923 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -44.739 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -577.157927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886449 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.643 local terms energy: -165.900042 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -548.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878715 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -160.423 Base-Backbone interact. energy: -1.024 local terms energy: -157.560693 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -35.980 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -537.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659146 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.993 local terms energy: -151.134928 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -35.451 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: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -512.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350541 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -154.456 Base-Backbone interact. energy: -1.835 local terms energy: -144.109466 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -519.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.327589 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -161.373 Base-Backbone interact. energy: -1.064 local terms energy: -153.126396 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -42.176 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -498.478956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586104 (E_RNA) where: Base-Base interactions energy: -342.386 where: short stacking energy: -142.858 Base-Backbone interact. energy: -1.220 local terms energy: -156.980170 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -36.706 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -479.877925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.464458 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.942 local terms energy: -142.581088 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -35.637 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -442.754156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.754156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.655529 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -128.219 Base-Backbone interact. energy: -1.387 local terms energy: -131.068656 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -412.572852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.572852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.210790 (E_RNA) where: Base-Base interactions energy: -295.174 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.893 local terms energy: -119.144073 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -25.716 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -581.953495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715204 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -171.257 Base-Backbone interact. energy: -1.382 local terms energy: -161.568159 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -554.044164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181534 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.288 local terms energy: -152.461268 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.586 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -548.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.501536 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.816 local terms energy: -145.882159 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.453 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: 460 Temperature: 1.050000 Total energy: -536.833519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237190 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.681 local terms energy: -165.526569 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.565 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -503.907258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446895 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -147.895 Base-Backbone interact. energy: -1.949 local terms energy: -147.381986 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -41.091 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -543.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.656515 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.876 local terms energy: -153.998932 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -40.908 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -489.600938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.918177 (E_RNA) where: Base-Base interactions energy: -355.896 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.477 local terms energy: -133.544565 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -34.861 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -475.226872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.226872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.459535 (E_RNA) where: Base-Base interactions energy: -329.641 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.654 local terms energy: -146.164222 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.266 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -433.363320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.811557 (E_RNA) where: Base-Base interactions energy: -288.216 where: short stacking energy: -111.303 Base-Backbone interact. energy: -1.655 local terms energy: -144.939831 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -26.785 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -390.247640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.247640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.463005 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.144 local terms energy: -131.023055 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 8.215 (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: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -578.675664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790125 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.716 local terms energy: -152.371157 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -561.780984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955061 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.447 local terms energy: -155.835779 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -38.787 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -548.476879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.476879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358748 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -158.389 Base-Backbone interact. energy: -1.866 local terms energy: -158.627657 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -536.897482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375984 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.830 local terms energy: -153.617588 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.481 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -514.659845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884549 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.510 local terms energy: -155.794664 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -36.839 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -507.654510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630805 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.631 local terms energy: -138.667854 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -37.144 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -510.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.151353 (E_RNA) where: Base-Base interactions energy: -352.494 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.001 local terms energy: -159.656605 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -42.527 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -487.776064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794114 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.495 local terms energy: -140.313733 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -33.726 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -446.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.504189 (E_RNA) where: Base-Base interactions energy: -322.619 where: short stacking energy: -127.040 Base-Backbone interact. energy: -0.171 local terms energy: -124.714650 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.106 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -432.307102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.484586 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.541 local terms energy: -126.999134 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -564.505514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090384 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.514 local terms energy: -161.699875 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -42.354 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -572.611686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090489 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -162.354 Base-Backbone interact. energy: -1.250 local terms energy: -165.067692 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.770 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -545.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670063 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.939 local terms energy: -153.453802 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -38.537 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -538.405572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.008017 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.742 local terms energy: -168.933244 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.156 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -486.341990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904832 (E_RNA) where: Base-Base interactions energy: -332.110 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.764 local terms energy: -155.030741 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -33.533 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -510.563532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.563532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.883057 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.602 local terms energy: -147.071584 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.642 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -503.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311068 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.297 local terms energy: -141.260679 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 1.768 (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: 462 Temperature: 1.250000 Total energy: -476.962545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.198247 (E_RNA) where: Base-Base interactions energy: -335.360 where: short stacking energy: -133.708 Base-Backbone interact. energy: -1.101 local terms energy: -141.737560 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -34.011 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -450.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605435 (E_RNA) where: Base-Base interactions energy: -322.861 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.345 local terms energy: -130.399430 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -34.670 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -377.954373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.367931 (E_RNA) where: Base-Base interactions energy: -281.194 where: short stacking energy: -104.836 Base-Backbone interact. energy: 1.465 local terms energy: -99.638537 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -17.701 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -569.559552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761687 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.650 local terms energy: -174.529797 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -570.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962445 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -178.775 Base-Backbone interact. energy: -0.339 local terms energy: -161.493912 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -44.063 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -544.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669789 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -154.413 Base-Backbone interact. energy: -1.172 local terms energy: -160.572262 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -512.136699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007725 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.713 local terms energy: -157.101117 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -30.960 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -520.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146929 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -162.679 Base-Backbone interact. energy: -1.901 local terms energy: -150.263232 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -529.396876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380055 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.243 local terms energy: -154.873629 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -495.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831458 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.001 local terms energy: -135.689561 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -40.023 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -485.500658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.500658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.368068 (E_RNA) where: Base-Base interactions energy: -346.421 where: short stacking energy: -145.185 Base-Backbone interact. energy: -1.107 local terms energy: -139.840781 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -36.500 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -435.087699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791423 (E_RNA) where: Base-Base interactions energy: -312.866 where: short stacking energy: -115.974 Base-Backbone interact. energy: -1.652 local terms energy: -121.273793 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -29.913 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -401.296130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.296130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.311574 (E_RNA) where: Base-Base interactions energy: -281.004 where: short stacking energy: -104.517 Base-Backbone interact. energy: -2.514 local terms energy: -117.793725 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -577.254285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143608 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.866 local terms energy: -169.806676 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -44.517 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -563.475262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465289 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.293 local terms energy: -161.613732 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -42.971 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -557.930532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895026 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -158.278 Base-Backbone interact. energy: -1.222 local terms energy: -162.241408 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -36.330 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -534.143476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.143476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660089 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.767 local terms energy: -154.324651 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.410 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: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -538.562984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782617 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -169.331 Base-Backbone interact. energy: -2.226 local terms energy: -164.839776 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -512.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.237756 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -155.685 Base-Backbone interact. energy: 0.455 local terms energy: -157.558518 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -495.925847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839156 (E_RNA) where: Base-Base interactions energy: -369.749 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.937 local terms energy: -127.152751 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -38.574 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -503.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088522 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.230 local terms energy: -140.516159 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -35.469 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: 464 Temperature: 1.300000 Total energy: -421.073438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.845868 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.469 local terms energy: -124.894993 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -29.054 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -448.568771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.380135 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -136.139 Base-Backbone interact. energy: -1.327 local terms energy: -130.836478 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -35.437 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -593.488462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.488462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036442 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -174.256 Base-Backbone interact. energy: 0.439 local terms energy: -167.070595 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -569.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144745 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -173.843 Base-Backbone interact. energy: -2.079 local terms energy: -164.440673 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -40.219 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -539.630122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729951 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -150.558 Base-Backbone interact. energy: -1.644 local terms energy: -154.110242 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -547.336590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153315 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.868 local terms energy: -152.215186 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.660 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -526.945456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694757 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.088 local terms energy: -155.480046 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -505.085221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.085221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.721241 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.570 local terms energy: -134.373965 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -44.712 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -507.902669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.902669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258823 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.405 local terms energy: -143.161158 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -42.576 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -475.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004613 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.544 local terms energy: -140.084357 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -34.469 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -434.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156664 (E_RNA) where: Base-Base interactions energy: -317.082 where: short stacking energy: -122.348 Base-Backbone interact. energy: 0.586 local terms energy: -118.660390 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -491.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058750 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -147.067 Base-Backbone interact. energy: -1.552 local terms energy: -137.653677 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -32.055 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -570.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983285 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -169.103 Base-Backbone interact. energy: -1.845 local terms energy: -162.815842 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.257 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -576.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760488 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -176.804 Base-Backbone interact. energy: 1.376 local terms energy: -157.494004 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -43.027 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: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -558.931547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498745 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -165.523 Base-Backbone interact. energy: -1.110 local terms energy: -162.152509 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -44.565 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -507.820686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673547 (E_RNA) where: Base-Base interactions energy: -359.368 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.801 local terms energy: -148.505192 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -33.883 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -516.249672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264835 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -165.034 Base-Backbone interact. energy: -1.329 local terms energy: -143.419601 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -43.238 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -506.092868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891010 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -151.420 Base-Backbone interact. energy: -1.176 local terms energy: -163.679543 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -492.558910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.558910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.236005 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.221 local terms energy: -143.897217 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -37.566 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -470.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337777 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -143.250 Base-Backbone interact. energy: 0.137 local terms energy: -141.878587 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -30.636 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -460.414122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.414122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.495867 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.398 local terms energy: -113.277260 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.032 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -446.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.913270 (E_RNA) where: Base-Base interactions energy: -310.482 where: short stacking energy: -127.814 Base-Backbone interact. energy: 1.617 local terms energy: -139.048294 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -33.872 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -572.978598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606336 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -176.884 Base-Backbone interact. energy: 0.266 local terms energy: -162.729656 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -42.894 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: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -569.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016283 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -168.951 Base-Backbone interact. energy: -1.419 local terms energy: -153.630866 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.424 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -542.259234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578572 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.513 local terms energy: -158.648657 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.186 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -546.901986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581220 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.636 local terms energy: -154.044028 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.239 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -509.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650541 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.607 local terms energy: -145.677831 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -34.800 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -526.596096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441933 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.737 local terms energy: -171.975236 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.645 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -486.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744638 (E_RNA) where: Base-Base interactions energy: -337.943 where: short stacking energy: -137.119 Base-Backbone interact. energy: -1.339 local terms energy: -148.463108 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -35.605 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -495.918089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.918089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631139 (E_RNA) where: Base-Base interactions energy: -357.548 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.202 local terms energy: -138.880657 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.018 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -457.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640323 (E_RNA) where: Base-Base interactions energy: -334.822 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.793 local terms energy: -122.025759 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.936 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -445.708910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559437 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.593 local terms energy: -124.333987 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 4.851 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -573.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558127 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -178.798 Base-Backbone interact. energy: -2.313 local terms energy: -158.738900 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.797 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -553.446376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771610 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -167.542 Base-Backbone interact. energy: 0.128 local terms energy: -162.767741 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.325 (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: 468 Temperature: 1.000000 Total energy: -545.643088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544310 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -166.681 Base-Backbone interact. energy: -1.093 local terms energy: -158.383962 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -529.231923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.172377 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -161.484 Base-Backbone interact. energy: -1.382 local terms energy: -150.581868 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.940 (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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -527.265751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625986 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.679 local terms energy: -147.565135 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -41.478 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -489.024839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.024839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604072 (E_RNA) where: Base-Base interactions energy: -348.103 where: short stacking energy: -145.367 Base-Backbone interact. energy: 0.077 local terms energy: -142.578142 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -33.166 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: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -482.929533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.929533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710013 (E_RNA) where: Base-Base interactions energy: -339.728 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.781 local terms energy: -143.201404 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -34.336 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -485.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.946883 (E_RNA) where: Base-Base interactions energy: -351.397 where: short stacking energy: -148.245 Base-Backbone interact. energy: -3.092 local terms energy: -132.457507 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.461 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -470.070254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.070254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342233 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -131.982 Base-Backbone interact. energy: -2.143 local terms energy: -148.556557 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -36.706 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -411.733095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.733095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.935004 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -135.613 Base-Backbone interact. energy: -1.803 local terms energy: -95.826486 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/INO-cdfba303_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE